3-(1H-1,3-benzodiazol-2-yl)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase ID: 824395
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12c(nc(nc1CN(C(=O)CCc1nc3c([nH]1)cccc3)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-13-21-17-12-26(11-10-14(17)20(22-13)25(2)3)19(27)9-8-18-23-15-6-4-5-7-16(15)24-18/h4-7H,8-12H2,1-3H3,(H,23,24)
• InChIKey: WIZBZLICMFOUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• Synonyms: 7-[3-(1H-benzimidazol-2-yl)propanoyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8798814
• LogD (pH = 7.4): 2.3022254
• Log P: 2.3093255
• Molar Refractivity: 105.3489 cm^3
• Polarizability: 40.55413 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.44
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4