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

• ChemBase编号: 833627
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCc1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C19H20N4O2S/c1-11-16(17(23-19(25)22-11)15-6-3-7-26-15)18(24)21-10-12-8-13-4-2-5-14(13)20-9-12/h3,6-9,17H,2,4-5,10H2,1H3,(H,21,24)(H2,22,23,25)
• InChIKey: FJPNBUMRJZINBQ-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-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-4-methyl-2-oxo-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.550039
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8407807
• LogD (pH = 7.4): 1.2142493
• Log P: 1.2222841
• 摩尔折射率: 100.4381 cm^3
• 极化性: 37.815777 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: 2.26
• LOG S: -2.52
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4