7-cyclopropanecarbonyl-N-[2-(4-ethylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 425951
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCc2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)CCNc1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C21H26N4O/c1-2-15-3-5-16(6-4-15)9-11-22-20-18-10-12-25(21(26)17-7-8-17)13-19(18)23-14-24-20/h3-6,14,17H,2,7-13H2,1H3,(H,22,23,24)
• InChIKey: ICZSYYVTDWVGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-[2-(4-ethylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-[2-(4-ethylphenyl)ethyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[2-(4-ethylphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.268848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.133793
• LogD (pH = 7.4): 3.1572359
• Log P: 3.1575432
• 摩尔折射率: 105.2399 cm^3
• 极化性: 39.115166 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6