N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,6-dimethyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 731843
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)N(Cc1cnc2n1cccc2)C)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-16(17(22-19(26)21-12)14-6-5-9-27-14)18(25)23(2)11-13-10-20-15-7-3-4-8-24(13)15/h3-10,17H,11H2,1-2H3,(H2,21,22,26)
• InChIKey: AYWPAVKPTBUBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,6-dimethyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,4-dimethyl-2-oxo-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,6-dimethyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.609952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15039368
• LogD (pH = 7.4): 0.46273953
• Log P: 0.48833576
• 摩尔折射率: 104.7902 cm^3
• 极化性: 38.877357 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4