2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 357438
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(CC(=O)N(CC2(N3CCCCC3)CCCCC2)C)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H35N5O/c1-16-18(17(2)24-20(22)23-16)14-19(27)25(3)15-21(10-6-4-7-11-21)26-12-8-5-9-13-26/h4-15H2,1-3H3,(H2,22,23,24)
• InChIKey: IPYDUDTWFLXECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5614748
• LogD (pH = 7.4): -0.35129434
• Log P: 2.0325437
• 摩尔折射率: 110.5398 cm^3
• 极化性: 42.10368 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.56
• LOG S: -4.11
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5