N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 841800
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(c(nc(nc1)C)N(Cc1n[nH]c(c1)C1CC1)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(Cc1n[nH]c(c1)C1CC1)C)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O2S/c1-9-15-7-13(22(3,20)21)14(16-9)19(2)8-11-6-12(18-17-11)10-4-5-10/h6-7,10H,4-5,8H2,1-3H3,(H,17,18)
• InChIKey: GRMVCHXWMCUYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.068516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99207515
• LogD (pH = 7.4): 0.9924183
• Log P: 0.99242276
• 摩尔折射率: 86.2133 cm^3
• 极化性: 32.281643 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.12
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5