2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)pyrimidine-5-carboxamide

• ChemBase编号: 750225
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cnc(nc1C)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-21(15-23-18(2)24-17)22(27)26(14-11-19-7-5-4-6-8-19)16-20-9-12-25(3)13-10-20/h4-8,15,20H,9-14,16H2,1-3H3
• InChIKey: ULMOBPGEAUQSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7709366
• LogD (pH = 7.4): 0.9032624
• Log P: 2.466885
• 摩尔折射率: 110.4467 cm^3
• 极化性: 41.874386 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6