5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 600682
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1ncccc1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1ccccn1
• InChI: InChI=1S/C17H23N5O2S/c1-22(12-14-7-3-4-9-19-14)17-20-11-15(25(2,23)24)16(21-17)13-6-5-8-18-10-13/h3-4,7,9,11,13,18H,5-6,8,10,12H2,1-2H3
• InChIKey: QQRRDHNURFFPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• 别名: N-methyl-5-(methylsulfonyl)-4-piperidin-3-yl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 19.604277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4958932
• LogD (pH = 7.4): -1.2226831
• Log P: 0.656002
• 摩尔折射率: 97.9031 cm^3
• 极化性: 37.982216 Å^3
• 极化表面积: 88.08 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: 0.07
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5