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

• ChemBase编号: 588095
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(nc(nc1CN(C(=O)CCn1c(ncc1)CC)CC2)C)N(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H26N6O/c1-5-16-19-8-11-23(16)10-7-17(25)24-9-6-14-15(12-24)20-13(2)21-18(14)22(3)4/h8,11H,5-7,9-10,12H2,1-4H3
• InChIKey: WYAODVFUESFEKV-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]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): 0.3584237
• LogD (pH = 7.4): 1.4261755
• Log P: 1.6311952
• 摩尔折射率: 98.8075 cm^3
• 极化性: 36.67019 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5