5-methanesulfonyl-2-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 322488
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCN1CC(CC1)c1ccccc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCN1CCC(C1)c1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-14-20-12-17(25(2,23)24)18(21-14)19-9-11-22-10-8-16(13-22)15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: JAZRTYQCXSXKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.342158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20889932
• LogD (pH = 7.4): 1.415183
• Log P: 1.5083286
• 摩尔折射率: 101.9843 cm^3
• 极化性: 38.79208 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.93
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6