5-(4-methanesulfonylpiperazine-1-carbonyl)-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 722140
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc(nc2)c2cnccc2)C)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H19N5O3S/c1-12-14(11-18-15(19-12)13-4-3-5-17-10-13)16(22)20-6-8-21(9-7-20)25(2,23)24/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: NRBBQMVQBRNYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methanesulfonylpiperazine-1-carbonyl)-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-(4-methanesulfonylpiperazine-1-carbonyl)-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-5-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.625267
• LogD (pH = 7.4): -0.6170625
• Log P: -0.61695665
• 摩尔折射率: 103.3621 cm^3
• 极化性: 36.36391 Å^3
• 极化表面积: 96.36 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: 6
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.56
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2