7-(2,3-dimethyl-1H-indole-5-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 643328
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12c(nc(nc1CN(C(=O)c1cc3c(c([nH]c3cc1)C)C)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H25N5O/c1-12-13(2)22-18-7-6-15(10-17(12)18)21(27)26-9-8-16-19(11-26)23-14(3)24-20(16)25(4)5/h6-7,10,22H,8-9,11H2,1-5H3
• InChIKey: OLDPBXOMSXGNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dimethyl-1H-indole-5-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(2,3-dimethyl-1H-indole-5-carbonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.123549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1305437
• LogD (pH = 7.4): 3.32164
• Log P: 3.3247178
• Molar Refractivity: 109.638 cm^3
• Polarizability: 41.071083 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.4
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2