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

• ChemBase编号: 427717
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(nc(nc1NCCc1c(c(OC)ccc1)OC)C)CN(C(=O)C)CC2
• Canonical SMILES: COc1c(CCNc2nc(C)nc3c2CCN(C3)C(=O)C)cccc1OC
• InChI: InChI=1S/C20H26N4O3/c1-13-22-17-12-24(14(2)25)11-9-16(17)20(23-13)21-10-8-15-6-5-7-18(26-3)19(15)27-4/h5-7H,8-12H2,1-4H3,(H,21,22,23)
• InChIKey: OOENYVDWLGWBQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.644396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5655133
• LogD (pH = 7.4): 1.7782178
• Log P: 1.7817384
• 摩尔折射率: 105.7493 cm^3
• 极化性: 39.372665 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6