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

• ChemBase编号: 866284
• 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(Cc1cnccc1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O2S/c1-22(12-13-5-3-7-18-9-13)17-20-11-15(25(2,23)24)16(21-17)14-6-4-8-19-10-14/h3,5,7,9,11,14,19H,4,6,8,10,12H2,1-2H3
• InChIKey: JATRWRXPOAGDQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604479
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.632027
• LogD (pH = 7.4): -1.3051633
• Log P: 0.57453007
• 摩尔折射率: 98.4253 cm^3
• 极化性: 37.98141 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