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

• ChemBase编号: 487548
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(CCc1ncccc1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)CCc1ccccn1
• InChI: InChI=1S/C18H25N5O2S/c1-23(11-8-15-7-3-4-10-20-15)18-21-13-16(26(2,24)25)17(22-18)14-6-5-9-19-12-14/h3-4,7,10,13-14,19H,5-6,8-9,11-12H2,1-2H3
• InChIKey: ORTQXCRFVPCHLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4873328
• LogD (pH = 7.4): -0.9905389
• Log P: 0.8930147
• 摩尔折射率: 102.6025 cm^3
• 极化性: 39.74678 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.38
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6