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

• ChemBase编号: 446484
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-25(22(28)19-13-23-20(18-7-8-18)24-21(19)27)14-17-9-11-26(12-10-17)15-16-5-3-2-4-6-16/h2-6,13,17-18H,7-12,14-15H2,1H3,(H,23,24,27)
• InChIKey: JILIGQMYZBWRQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.667096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4738439
• LogD (pH = 7.4): 0.124567665
• Log P: 1.1574876
• 摩尔折射率: 109.3205 cm^3
• 极化性: 42.033665 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.8
• LOG S: -2.66
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6