1-(2-methyl-4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 762258
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(Nc1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C20H24N6O/c1-11-5-6-16-17(9-11)25-19(24-16)12(2)21-20-15-7-8-26(14(4)27)10-18(15)22-13(3)23-20/h5-6,9,12H,7-8,10H2,1-4H3,(H,24,25)(H,21,22,23)
• InChIKey: GCTPBVQNVHFIHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.673971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9902127
• LogD (pH = 7.4): 2.4095972
• Log P: 2.4167798
• 摩尔折射率: 105.8405 cm^3
• 极化性: 40.47336 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.58
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3