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

• ChemBase编号: 792697
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(c2nc(c3c(nn(c3)C)C)ccn2)CCC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCCC1c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H23N7/c1-13-6-4-7-17-19(13)25-20(23-17)18-8-5-11-28(18)21-22-10-9-16(24-21)15-12-27(3)26-14(15)2/h4,6-7,9-10,12,18H,5,8,11H2,1-3H3,(H,23,25)
• InChIKey: VUVQFULMVQCHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.904061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4418712
• LogD (pH = 7.4): 3.6406424
• Log P: 3.6439443
• 摩尔折射率: 120.5336 cm^3
• 极化性: 43.306274 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: 3.29
• LOG S: -4.73
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3