1-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 376154
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n12c(nc(cc1N1CC=C(n3c(=O)[nH]c4c3cccc4)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H20N6O/c1-13-12-19(26-18(21-13)11-14(2)23-26)24-9-7-15(8-10-24)25-17-6-4-3-5-16(17)22-20(25)27/h3-7,11-12H,8-10H2,1-2H3,(H,22,27)
• InChIKey: KKBUCZAEKOHNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,6-dihydro-2H-pyridin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0361598
• LogD (pH = 7.4): 2.0365314
• Log P: 2.0365381
• 摩尔折射率: 116.5952 cm^3
• 极化性: 38.312416 Å^3
• 极化表面积: 65.77 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 2