1-methyl-5-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}piperidin-2-one

• ChemBase编号: 710132
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NC2CN(C(=O)CC2)C)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C19H31N5O/c1-4-5-17-20-14(2)12-18(22-17)24-10-8-15(9-11-24)21-16-6-7-19(25)23(3)13-16/h12,15-16,21H,4-11,13H2,1-3H3
• InChIKey: NCTNWIBIOYOTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}piperidin-2-one
• IUPAC传统名: 1-methyl-5-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}piperidin-2-one
• 别名: 1-methyl-5-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7728024
• LogD (pH = 7.4): -0.60982656
• Log P: 1.8353515
• 摩尔折射率: 100.9204 cm^3
• 极化性: 38.420288 Å^3
• 极化表面积: 61.36 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: 1.27
• LOG S: -2.8
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5