N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 672989
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(=C(NC(=O)NC1c1cc(ccc1)C)C)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccc(c1)C)C(=O)NCc1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C22H24N4O2/c1-13-5-3-7-17(9-13)20-19(14(2)25-22(28)26-20)21(27)24-12-15-10-16-6-4-8-18(16)23-11-15/h3,5,7,9-11,20H,4,6,8,12H2,1-2H3,(H,24,27)(H2,25,26,28)
• InChIKey: RBZAHQBGIWNGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-4-methyl-6-(3-methylphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-6-methyl-4-(3-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.648295
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4413208
• LogD (pH = 7.4): 1.8147899
• Log P: 1.822824
• 摩尔折射率: 108.5894 cm^3
• 极化性: 40.895836 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.04
• LOG S: -3.24
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4