1-cyclopentyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 359045
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CN(C(=O)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-13-11-14(2)22(19(26)21-13)10-9-20-18(25)15-7-8-17(24)23(12-15)16-5-3-4-6-16/h11,15-16H,3-10,12H2,1-2H3,(H,20,25)
• InChIKey: DSMVCHJHHQWQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.653302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10261447
• LogD (pH = 7.4): 0.10261521
• Log P: 0.102615215
• 摩尔折射率: 99.2757 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 82.08 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: -0.27
• LOG S: -2.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5