N,N-dimethyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 858448
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C(=O)(N1CCN(C(=O)c2cnc(nc2)c2cnccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1)N(C)C
• InChI: InChI=1S/C17H20N6O2/c1-21(2)17(25)23-8-6-22(7-9-23)16(24)14-11-19-15(20-12-14)13-4-3-5-18-10-13/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: UOKYCEVUECAQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2540727
• LogD (pH = 7.4): -0.24586372
• Log P: -0.24575783
• 摩尔折射率: 103.6397 cm^3
• 极化性: 35.288574 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.33
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2