2-[4-({2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)phenyl]ethan-1-amine

• ChemBase编号: 777261
• 分子式: C21H22N4
• 平均质量: 330.42618
• 单一同位素质量: 330.18444672
• SMILES: n1c(ncc2c1CN(C2)Cc1ccc(cc1)CCN)c1ccccc1
• Canonical SMILES: NCCc1ccc(cc1)CN1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H22N4/c22-11-10-16-6-8-17(9-7-16)13-25-14-19-12-23-21(24-20(19)15-25)18-4-2-1-3-5-18/h1-9,12H,10-11,13-15,22H2
• InChIKey: BQJFEZGXSMZQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[4-({2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)phenyl]ethanamine
• 别名: (2-{4-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]phenyl}ethyl)amine

理论计算性质

Provided by Chembridge

• LOG S: -2.49
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.21

JChem

• 摩尔折射率: 112.5495 cm^3
• 极化性: 39.933594 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50693125
• LogD (pH = 7.4): 1.0267074
• Log P: 3.3790061