7-cyclopropanecarbonyl-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 459692
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2n(cnc2)CC)CC1
• Canonical SMILES: CCn1cncc1CNc1ncnc2c1CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C17H22N6O/c1-2-22-11-18-7-13(22)8-19-16-14-5-6-23(17(24)12-3-4-12)9-15(14)20-10-21-16/h7,10-12H,2-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: VPWBIJZCUFQJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-[(3-ethylimidazol-4-yl)methyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.238176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20464614
• LogD (pH = 7.4): 0.25978744
• Log P: 0.2929071
• 摩尔折射率: 93.3203 cm^3
• 极化性: 34.181507 Å^3
• 极化表面积: 75.94 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: -0.06
• LOG S: -2.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5