N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 378239
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ncncc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31N5O/c1-18-22(14-25-17-26-18)23(29)28(16-20-5-4-10-24-13-20)15-19-8-11-27(12-9-19)21-6-2-3-7-21/h4-5,10,13-14,17,19,21H,2-3,6-9,11-12,15-16H2,1H3
• InChIKey: LPQVXRGKLVPDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6988412
• LogD (pH = 7.4): -0.67358106
• Log P: 1.8280075
• 摩尔折射率: 115.3236 cm^3
• 极化性: 43.99906 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.08
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6