1-(4-propylpyrimidine-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 839507
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C(C(=O)NCc2ccncc2)CNCC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCNCC1C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H24N6O2/c1-2-3-16-15(11-22-13-24-16)19(27)25-9-8-21-12-17(25)18(26)23-10-14-4-6-20-7-5-14/h4-7,11,13,17,21H,2-3,8-10,12H2,1H3,(H,23,26)
• InChIKey: IWKOKZAZZYHZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-propylpyrimidine-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(4-propylpyrimidine-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(4-propyl-5-pyrimidinyl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.566497
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9798104
• LogD (pH = 7.4): -0.4662263
• Log P: -0.29825205
• 摩尔折射率: 101.1734 cm^3
• 极化性: 38.59214 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.33
• LOG S: -0.76
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6