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

• ChemBase编号: 741564
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(nc2c1CCCC2)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C17H18N4O/c1-11-12-5-2-3-7-14(12)20-16(19-11)10-21-9-15-13(17(21)22)6-4-8-18-15/h4,6,8H,2-3,5,7,9-10H2,1H3
• InChIKey: HCJWKGYYTKIWTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.956944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.67004
• LogD (pH = 7.4): 1.670752
• Log P: 1.6707612
• 摩尔折射率: 83.2428 cm^3
• 极化性: 31.26818 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.38
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2