5-methanesulfonyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine

• ChemBase编号: 793710
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2Nc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-18-10-16(24(3,21)22)17(19-11)20-15-6-4-5-12-9-13(23-2)7-8-14(12)15/h7-10,15H,4-6H2,1-3H3,(H,18,19,20)
• InChIKey: SVNFDKVJTJGYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
• 别名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): 2.057169
• Log P: 2.0571725
• 摩尔折射率: 95.1152 cm^3
• 极化性: 36.1152 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.2072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0569048

Provided by Chembridge

• Log P: 3.14
• LOG S: -4.57
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1