N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 480934
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(c1c(ncnc1)CCC)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C21H34N4O/c1-3-10-19-18(15-22-17-23-19)20(26)24(2)16-21(11-6-4-7-12-21)25-13-8-5-9-14-25/h15,17H,3-14,16H2,1-2H3
• InChIKey: XBJIOCYUGSLVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4-propylpyrimidine-5-carboxamide
• 别名: N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14156845
• LogD (pH = 7.4): 1.2176191
• Log P: 3.2162526
• 摩尔折射率: 106.4784 cm^3
• 极化性: 40.830982 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.43
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6