6-methyl-2-{1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 818325
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(c2nc(c3cn(nc3)C)c(cn2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1c1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C21H23N7/c1-13-6-7-16-17(9-13)25-20(24-16)18-5-4-8-28(18)21-22-10-14(2)19(26-21)15-11-23-27(3)12-15/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,24,25)
• InChIKey: TUCLDEZFBITTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8629355
• LogD (pH = 7.4): 4.023449
• Log P: 4.0259953
• 摩尔折射率: 120.9833 cm^3
• 极化性: 43.307056 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.93
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3