N-cyclopropyl-1,3-dimethyl-2,6-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 764094
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C1CC1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=c1cc(C(=O)N(C2CC2)Cc2cnn(c2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C20H21N5O3/c1-22-17(10-18(26)23(2)20(22)28)19(27)24(15-8-9-15)12-14-11-21-25(13-14)16-6-4-3-5-7-16/h3-7,10-11,13,15H,8-9,12H2,1-2H3
• InChIKey: QGIZNFSFVHTJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,3-dimethyl-2,6-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1,3-dimethyl-2,6-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
• 别名: N-cyclopropyl-1,3-dimethyl-2,6-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1359217
• LogD (pH = 7.4): 1.135953
• Log P: 1.1359533
• 摩尔折射率: 104.8691 cm^3
• 极化性: 39.602932 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 1.4
• LOG S: -3.16
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 5