3-chloro-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 748876
• Molecular Formular: C18H20ClN5O2
• Molecular Mass: 373.8367
• Monoisotopic Mass: 373.13055259
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H20ClN5O2/c1-11-21-15-10-24(18(26)12-8-14(19)17(25)20-9-12)7-4-13(15)16(22-11)23-5-2-3-6-23/h8-9H,2-7,10H2,1H3,(H,20,25)
• InChIKey: GNKZDBSCCOCSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-[(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5080068
• LogD (pH = 7.4): 1.675611
• Log P: 1.6839942
• Molar Refractivity: 101.4232 cm^3
• Polarizability: 37.03473 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.68
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2