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

• ChemBase编号: 500698
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1n(c2c(c1CNc1c3c(nc(n1)C)CN(C(=O)C)CC3)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nc(C)nc3c1CCN(C3)C(=O)C)nn2C
• InChI: InChI=1S/C20H24N6O/c1-12-5-6-19-16(9-12)17(24-25(19)4)10-21-20-15-7-8-26(14(3)27)11-18(15)22-13(2)23-20/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,22,23)
• InChIKey: KMMAMSFJRJXIBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.265186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7990754
• LogD (pH = 7.4): 1.9934084
• Log P: 1.9965488
• 摩尔折射率: 117.818 cm^3
• 极化性: 40.388115 Å^3

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.5