N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 346282
• 分子式: C25H35ClN4O
• 平均质量: 443.0246
• 单一同位素质量: 442.24993944
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)nc(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C25H35ClN4O/c1-18(2)15-23-16-24(28-19(3)27-23)25(31)29(4)17-21-10-13-30(14-11-21)12-9-20-5-7-22(26)8-6-20/h5-8,16,18,21H,9-15,17H2,1-4H3
• InChIKey: UODCWFPNJLXGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-6-isobutyl-N,2-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5101092
• LogD (pH = 7.4): 3.152769
• Log P: 4.795326
• 摩尔折射率: 128.656 cm^3
• 极化性: 49.178528 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.7
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7