N-cyclopentyl-N'-methyl-N'-(pyrimidin-4-ylmethyl)butanediamide

• ChemBase编号: 850002
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(N(Cc1ncncc1)C)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C15H22N4O2/c1-19(10-13-8-9-16-11-17-13)15(21)7-6-14(20)18-12-4-2-3-5-12/h8-9,11-12H,2-7,10H2,1H3,(H,18,20)
• InChIKey: CGRHKFSVKAXUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-methyl-N'-(pyrimidin-4-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-methyl-N'-(pyrimidin-4-ylmethyl)succinamide
• 别名: N'-cyclopentyl-N-methyl-N-(4-pyrimidinylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.222337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10422652
• LogD (pH = 7.4): -0.104203776
• Log P: -0.104203485
• 摩尔折射率: 79.0394 cm^3
• 极化性: 30.503696 Å^3
• 极化表面积: 75.19 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: -0.31
• LOG S: -2.25
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6