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

• ChemBase编号: 730737
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c12c(nc(nc1NCCC1=CCCCC1)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCC1=CCCCC1)C
• InChI: InChI=1S/C18H26N4O/c1-13-20-17-12-22(14(2)23)11-9-16(17)18(21-13)19-10-8-15-6-4-3-5-7-15/h6H,3-5,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: QEAYPWYAJSLDBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.675106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.94725
• LogD (pH = 7.4): 2.1600091
• Log P: 2.1635308
• 摩尔折射率: 94.7283 cm^3
• 极化性: 34.882664 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4