N'-cycloheptyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]butanediamide

• ChemBase编号: 652637
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-13-15(2)23(19(26)21-14)12-11-20-17(24)9-10-18(25)22-16-7-5-3-4-6-8-16/h13,16H,3-12H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: VRVMDSGDFQYFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]butanediamide
• IUPAC传统名: N'-cycloheptyl-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]succinamide
• 别名: N-cycloheptyl-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.315739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54271525
• LogD (pH = 7.4): 0.5427156
• Log P: 0.5427156
• 摩尔折射率: 100.8921 cm^3
• 极化性: 38.40458 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7