2-cyclopropyl-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-5-carboxamide

• ChemBase编号: 473869
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)c(nc(nc1)C1CC1)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnc(nc1C)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c1-18-22(15-25-23(26-18)21-10-11-21)24(29)28(14-12-19-7-4-3-5-8-19)17-20-9-6-13-27(2)16-20/h3-5,7-8,15,20-21H,6,9-14,16-17H2,1-2H3
• InChIKey: GHUQDUWJJSUMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-methyl-N-[(1-methylpiperidin-3-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): 0.11334648
• LogD (pH = 7.4): 1.8448452
• Log P: 3.2273998
• 摩尔折射率: 117.7471 cm^3
• 极化性: 44.82844 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.24
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7