N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 607938
• 分子式: C18H21ClN6O2
• 平均质量: 388.85134
• 单一同位素质量: 388.14145162
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C18H21ClN6O2/c1-10-14(16(23-18(27)22-10)13-5-4-6-20-9-13)17(26)21-7-8-25-12(3)15(19)11(2)24-25/h4-6,9,16H,7-8H2,1-3H3,(H,21,26)(H2,22,23,27)
• InChIKey: VAAPADFFBWQGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-methyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.369124
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.19654432
• LogD (pH = 7.4): -0.13300735
• Log P: -0.13211487
• 摩尔折射率: 114.0166 cm^3
• 极化性: 38.637836 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -2.18
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5