5-methanesulfonyl-2-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 412455
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: Cc1ncc(c(n1)NCCc1nc(C)c2c(n1)CCCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O2S/c1-11-13-6-4-5-7-14(13)22-16(20-11)8-9-18-17-15(25(3,23)24)10-19-12(2)21-17/h10H,4-9H2,1-3H3,(H,18,19,21)
• InChIKey: PWYWYXIKNZROGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.629242
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5512253
• LogD (pH = 7.4): 1.555792
• Log P: 1.5558505
• 摩尔折射率: 98.9945 cm^3
• 极化性: 37.122032 Å^3
• 极化表面积: 97.73 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.52
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 5