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

• ChemBase编号: 758086
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C19H28N6O/c1-7-15-12(2)22-25(13(15)3)11-18(26)24-9-8-16-17(10-24)20-14(4)21-19(16)23(5)6/h7-11H2,1-6H3
• InChIKey: MMLXHDMARTUKJK-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-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N,N,2-trimethyl-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): 1.9272416
• LogD (pH = 7.4): 2.1206982
• Log P: 2.123807
• 摩尔折射率: 115.4758 cm^3
• 极化性: 38.34493 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: 2.32
• LOG S: -3.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4