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

• ChemBase编号: 564875
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC(N1CCOCC1)c1ncccc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCC(c1ccccn1)N1CCOCC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-13-19-12-16(26(2,23)24)17(21-13)20-11-15(14-5-3-4-6-18-14)22-7-9-25-10-8-22/h3-6,12,15H,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: HMFINTWHKQCUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.952148
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.112994425
• LogD (pH = 7.4): 0.1283127
• Log P: 0.12851161
• 摩尔折射率: 100.63 cm^3
• 极化性: 38.69914 Å^3
• 极化表面积: 97.31 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: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: 0.15
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6