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

• ChemBase编号: 675275
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1c(nc2c(c1NCCc1c(n(nc1C)CC)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C20H31N7O/c1-7-27-14(3)16(13(2)24-27)8-10-21-19-17-9-11-26(15(4)28)12-18(17)22-20(23-19)25(5)6/h7-12H2,1-6H3,(H,21,22,23)
• InChIKey: YDHYNOSIMJVNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-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: 19.743351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7303805
• LogD (pH = 7.4): 1.3061447
• Log P: 1.3221864
• 摩尔折射率: 125.9663 cm^3
• 极化性: 41.32757 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.74
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6