6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 581385
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1nc(nc3c1CCCC3)N)C2)C)C
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H20N6O2/c1-9-19-13-8-23(7-11(13)15(24)22(9)2)16(25)14-10-5-3-4-6-12(10)20-17(18)21-14/h3-8H2,1-2H3,(H2,18,20,21)
• InChIKey: VKOHMNBFZVPOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 16.913044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0690332
• LogD (pH = 7.4): -0.068707384
• Log P: -0.068703234
• 摩尔折射率: 94.1453 cm^3
• 极化性: 34.03962 Å^3
• 极化表面积: 104.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 1