1-methyl-2-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 607161
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2cnc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H20N6O/c1-27-18-8-3-2-7-17(18)26-21(27)19-9-5-11-28(19)22(29)16-13-24-20(25-14-16)15-6-4-10-23-12-15/h2-4,6-8,10,12-14,19H,5,9,11H2,1H3
• InChIKey: MGPWPPSCAUPXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1,3-benzodiazole
• 别名: 1-methyl-2-(1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3287766
• LogD (pH = 7.4): 2.4160047
• Log P: 2.4172246
• 摩尔折射率: 119.8814 cm^3
• 极化性: 43.072765 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.06
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3