N-(1-cycloheptylpiperidin-3-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 744013
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1CN(C2CCCCCC2)CCC1)C
• Canonical SMILES: O=c1cc(C(=O)NC2CCCN(C2)C2CCCCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H30N4O3/c1-21-16(12-17(24)22(2)19(21)26)18(25)20-14-8-7-11-23(13-14)15-9-5-3-4-6-10-15/h12,14-15H,3-11,13H2,1-2H3,(H,20,25)
• InChIKey: CHYHACBTIXQBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.256864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.015085
• LogD (pH = 7.4): -0.71334994
• Log P: 1.3644693
• 摩尔折射率: 100.6324 cm^3
• 极化性: 38.473663 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.74
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 3