N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 650051
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(c2c(nc(n1)C)CNC2)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1nc(N(Cc2cccc3c2ccnc3)C)c2c(n1)CNC2
• InChI: InChI=1S/C18H19N5/c1-12-21-17-10-20-9-16(17)18(22-12)23(2)11-14-5-3-4-13-8-19-7-6-15(13)14/h3-8,20H,9-11H2,1-2H3
• InChIKey: BQVCAAGWKRWHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-(5-isoquinolinylmethyl)-N,2-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30069938
• LogD (pH = 7.4): 2.0072954
• Log P: 2.3171692
• 摩尔折射率: 92.2751 cm^3
• 极化性: 35.831825 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.28
• LOG S: -1.51
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3