1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 738290
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)C(=O)NCc1ccccn1)N
• InChI: InChI=1S/C21H30N6O/c1-3-4-8-18-15(2)25-21(22)26-19(18)27-12-9-16(10-13-27)20(28)24-14-17-7-5-6-11-23-17/h5-7,11,16H,3-4,8-10,12-14H2,1-2H3,(H,24,28)(H2,22,25,26)
• InChIKey: JLMYGZCFIMEIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.018996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8743423
• LogD (pH = 7.4): 2.1630528
• Log P: 2.6587112
• 摩尔折射率: 112.5808 cm^3
• 极化性: 41.931202 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.17
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7