N-cyclopropyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 554281
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1c1ccccc1)C)NC1CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-22-11-16(18(23-13)14-5-3-2-4-6-14)20(27)25-10-9-21-12-17(25)19(26)24-15-7-8-15/h2-6,11,15,17,21H,7-10,12H2,1H3,(H,24,26)
• InChIKey: LIUYXWJGGLFIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.969642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7289431
• LogD (pH = 7.4): 0.67898715
• Log P: 0.8453718
• 摩尔折射率: 101.4981 cm^3
• 极化性: 40.10082 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.36
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4