N,N-dimethyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxamide

• ChemBase编号: 766321
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CCN(C(=O)N(C)C)CC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H34N6O/c1-5-6-17-15-19(22-16(2)21-17)25-9-7-18(8-10-25)24-11-13-26(14-12-24)20(27)23(3)4/h15,18H,5-14H2,1-4H3
• InChIKey: XHELDBQYNXQQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0373555
• LogD (pH = 7.4): 1.6677843
• Log P: 2.0287027
• 摩尔折射率: 110.1507 cm^3
• 极化性: 41.40023 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4