4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 491959
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O3/c1-15-4-6-16(7-5-15)19-22-14-18(20(26)23-19)21(27)25(12-13-28-3)17-8-10-24(2)11-9-17/h4-7,14,17H,8-13H2,1-3H3,(H,22,23,26)
• InChIKey: FIUWLGYPJQQXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.821855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27070257
• LogD (pH = 7.4): 2.0573354
• Log P: 3.0587375
• 摩尔折射率: 120.8354 cm^3
• 极化性: 42.087128 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.37
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6