N-[(2-aminopyrimidin-5-yl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 776909
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1cnc(nc1)N)C)C1CNCCC1
• Canonical SMILES: Nc1ncc(cn1)CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H23N7O2S/c1-23(10-11-6-19-15(17)20-7-11)16-21-9-13(26(2,24)25)14(22-16)12-4-3-5-18-8-12/h6-7,9,12,18H,3-5,8,10H2,1-2H3,(H2,17,19,20)
• InChIKey: DBDSKXYHVQIRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.579622
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.4181182
• LogD (pH = 7.4): -2.1601532
• Log P: -0.28144777
• 摩尔折射率: 101.8929 cm^3
• 极化性: 38.27143 Å^3
• 极化表面积: 126.99 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: 7
• 质子供体: 2
• Log P: -0.48
• LOG S: -1.84
• 极化表面积: 126.99 Å^2
• 可自由旋转的化学键: 5