N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 321632
• 分子式: C18H18FN7
• 平均质量: 351.3808232
• 单一同位素质量: 351.16077183
• SMILES: c1(c2nc(ncc2C)NCCc2nc3c([nH]2)cc(cc3)F)n(ncc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNc1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C18H18FN7/c1-11-10-21-18(25-17(11)15-5-8-22-26(15)2)20-7-6-16-23-13-4-3-12(19)9-14(13)24-16/h3-5,8-10H,6-7H2,1-2H3,(H,23,24)(H,20,21,25)
• InChIKey: HMDYBXRUCBDZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.031962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8843691
• LogD (pH = 7.4): 2.536358
• Log P: 2.5592704
• 摩尔折射率: 109.2143 cm^3
• 极化性: 38.12147 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.18
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5