3-(1H-1,3-benzodiazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide

• ChemBase编号: 760409
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N6O/c1-14(17-13-24-22(26-15(17)2)16-9-11-23-12-10-16)25-21(29)8-7-20-27-18-5-3-4-6-19(18)28-20/h3-6,9-14H,7-8H2,1-2H3,(H,25,29)(H,27,28)
• InChIKey: KOZPGFCZJZALLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.82405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0372262
• LogD (pH = 7.4): 2.2707062
• Log P: 2.2747562
• 摩尔折射率: 120.5628 cm^3
• 极化性: 44.021805 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.7
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6