2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 447356
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(ncnc1CN(C(=O)COCc1nc3c([nH]1)cccc3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-24(2)19-13-7-8-25(9-16(13)20-12-21-19)18(26)11-27-10-17-22-14-5-3-4-6-15(14)23-17/h3-6,12H,7-11H2,1-2H3,(H,22,23)
• InChIKey: FTCJJKLKMVYXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(1H-benzimidazol-2-ylmethoxy)acetyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.186095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85924566
• LogD (pH = 7.4): 0.9503482
• Log P: 0.95166457
• 摩尔折射率: 102.3692 cm^3
• 极化性: 39.480827 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5