6-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 628788
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCN2Cc3c(C2=O)cccn3)nc2c1CCCC2
• InChI: InChI=1S/C18H20N4O/c1-12-13-5-2-3-7-15(13)21-17(20-12)8-10-22-11-16-14(18(22)23)6-4-9-19-16/h4,6,9H,2-3,5,7-8,10-11H2,1H3
• InChIKey: GRHDNEUEGXWYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.984642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8606071
• LogD (pH = 7.4): 1.8615297
• Log P: 1.8615416
• 摩尔折射率: 87.9422 cm^3
• 极化性: 33.108154 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.76
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3