N-[(1-benzylpiperidin-4-yl)methyl]-N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 670390
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-21-12-18(19(25)22-15)20(26)23(2)13-17-8-10-24(11-9-17)14-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,21,22,25)
• InChIKey: CYTFQAXKXBAVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N,2-dimethyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N,2-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.301626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2550843
• LogD (pH = 7.4): -0.65655726
• Log P: 0.40120953
• 摩尔折射率: 101.9213 cm^3
• 极化性: 39.079075 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5