1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 819930
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(nc(nc1CN(C(=O)C(Cn1nccc1)C)CC2)C)N(C)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-12(10-23-8-5-7-18-23)17(24)22-9-6-14-15(11-22)19-13(2)20-16(14)21(3)4/h5,7-8,12H,6,9-11H2,1-4H3
• InChIKey: JLKJRFIFBZQZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: N,N,2-trimethyl-7-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3794647
• LogD (pH = 7.4): 1.5708674
• Log P: 1.5739499
• 摩尔折射率: 105.3663 cm^3
• 极化性: 34.90347 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4