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

• ChemBase编号: 760876
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1c(nc2c(c1NCc1nc(cs1)CC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CCc1csc(n1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C17H24N6OS/c1-5-12-10-25-15(19-12)8-18-16-13-6-7-23(11(2)24)9-14(13)20-17(21-16)22(3)4/h10H,5-9H2,1-4H3,(H,18,20,21)
• InChIKey: MEAAMLZRSAXZEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.899647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9332942
• LogD (pH = 7.4): 1.4677434
• Log P: 1.4817909
• 摩尔折射率: 101.5719 cm^3
• 极化性: 37.031185 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5