N-cyclohexyl-2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}butanamide

• ChemBase编号: 726922
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(C(=O)NC1CCCCC1)CC
• Canonical SMILES: CCC(C(=O)NC1CCCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H30N4O2/c1-4-16(17(23)21-15-8-6-5-7-9-15)19-10-11-22-14(3)12-13(2)20-18(22)24/h12,15-16,19H,4-11H2,1-3H3,(H,21,23)
• InChIKey: MQIMYPLTMUXVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}butanamide
• IUPAC传统名: N-cyclohexyl-2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}butanamide
• 别名: N-cyclohexyl-2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 15.449541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0471089
• LogD (pH = 7.4): 0.68717206
• Log P: 1.456288
• 摩尔折射率: 95.8311 cm^3
• 极化性: 36.8568 Å^3
• 极化表面积: 73.8 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: 1.95
• LOG S: -3.3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7