2-(dimethylamino)-4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 522099
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc(nc1C)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H28N6O/c1-15-18(13-22-20(23-15)24(2)3)19(27)26(14-16-5-9-21-10-6-16)17-7-11-25(4)12-8-17/h5-6,9-10,13,17H,7-8,11-12,14H2,1-4H3
• InChIKey: WFQFENVSGYAPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1197636
• LogD (pH = 7.4): -0.2553195
• Log P: 0.79953474
• 摩尔折射率: 108.467 cm^3
• 极化性: 40.342903 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.59
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5