1-(1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 432240
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2c3c(nc(n2)C)nccc3)CC1
• Canonical SMILES: Cc1nc2ncccc2c(n1)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N6O/c1-13-22-18-15(5-4-10-21-18)19(23-13)25-11-8-14(9-12-25)26-17-7-3-2-6-16(17)24-20(26)27/h2-7,10,14H,8-9,11-12H2,1H3,(H,24,27)
• InChIKey: ZFXZMHOTXXLEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.329188
• LogD (pH = 7.4): 3.3292358
• Log P: 3.3292377
• 摩尔折射率: 106.1566 cm^3
• 极化性: 38.890038 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -4.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2