1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 357658
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCn1c(C)cc(nc1=O)C)NCc1ccccn1
• InChI: InChI=1S/C21H27N5O3/c1-15-13-16(2)26(21(29)24-15)12-8-19(27)25-10-6-17(7-11-25)20(28)23-14-18-5-3-4-9-22-18/h3-5,9,13,17H,6-8,10-12,14H2,1-2H3,(H,23,28)
• InChIKey: JSKKSEWAHDOPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.174785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5490435
• LogD (pH = 7.4): -0.5312918
• Log P: -0.53106034
• 摩尔折射率: 109.705 cm^3
• 极化性: 41.57483 Å^3
• 极化表面积: 94.97 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.07
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6