N-cyclohexyl-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 489892
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: Cc1ncncc1C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O/c1-14-17(11-20-13-21-14)18(23)22(16-7-3-2-4-8-16)12-15-6-5-9-19-10-15/h5-6,9-11,13,16H,2-4,7-8,12H2,1H3
• InChIKey: UUWMRZGJONALDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7128946
• LogD (pH = 7.4): 1.7841597
• Log P: 1.7851692
• 摩尔折射率: 89.6555 cm^3
• 极化性: 33.992718 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.21
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4