4-(3-carbamoylpyridin-2-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 562710
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H24N6O2/c1-12-11-13(2)22-14(3)16(12)23-19(27)25-9-7-24(8-10-25)18-15(17(20)26)5-4-6-21-18/h4-6,11H,7-10H2,1-3H3,(H2,20,26)(H,23,27)
• InChIKey: LTYQHRZTXAOPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-carbamoylpyridin-2-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(3-carbamoylpyridin-2-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide
• 别名: 4-[3-(aminocarbonyl)pyridin-2-yl]-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.656134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44675523
• LogD (pH = 7.4): 0.7682259
• Log P: 0.84891725
• 摩尔折射率: 105.242 cm^3
• 极化性: 38.237038 Å^3
• 极化表面积: 104.45 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: 2
• Log P: 0.58
• LOG S: -2.38
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3