N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide

• ChemBase ID: 479798
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N[C@@H]1[C@H](NC3CCCC3)CC1)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N[C@H]2CC[C@H]2NC2CCCC2)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C19H25N5O3/c1-10-9-12(15-16(20-10)24(2)19(27)23-18(15)26)17(25)22-14-8-7-13(14)21-11-5-3-4-6-11/h9,11,13-14,21H,3-8H2,1-2H3,(H,22,25)(H,23,26,27)/t13-,14+/m1/s1
• InChIKey: BYKXKSJDNXWXKT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1,7-dimethyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-1,7-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.909319
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5004458
• LogD (pH = 7.4): -1.6888076
• Log P: -0.50995
• Molar Refractivity: 99.6342 cm^3
• Polarizability: 37.72463 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.44
• LOG S: -1.99
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 4