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

• ChemBase编号: 384004
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cnc(nc1C)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H33N5O/c1-18-21(16-24-23(25-18)26(2)3)22(29)28(15-12-19-8-6-5-7-9-19)17-20-10-13-27(4)14-11-20/h5-9,16,20H,10-15,17H2,1-4H3
• InChIKey: RLAJDUPUXUPUDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41132587
• LogD (pH = 7.4): 1.2041796
• Log P: 2.7664692
• 摩尔折射率: 120.1969 cm^3
• 极化性: 44.92884 Å^3
• 极化表面积: 52.57 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: 3.35
• LOG S: -4.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7