2-cyclopropyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 493769
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-24-10-6-16(7-11-24)25(13-14-4-8-21-9-5-14)20(27)17-12-22-18(15-2-3-15)23-19(17)26/h4-5,8-9,12,15-16H,2-3,6-7,10-11,13H2,1H3,(H,22,23,26)
• InChIKey: AMIASEXRJJDHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(1-methylpiperidin-4-yl)-4-oxo-N-(pyridin-4-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.075057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.934023
• LogD (pH = 7.4): -1.0885838
• Log P: -0.35288453
• 摩尔折射率: 102.3456 cm^3
• 极化性: 39.30119 Å^3
• 极化表面积: 77.9 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: 1
• Log P: -0.56
• LOG S: -1.41
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5