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

• ChemBase编号: 673248
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C17H17N7O/c18-6-7-24-11-15(21-22-24)17(25)23-9-13-8-19-16(20-14(13)10-23)12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10,18H2
• InChIKey: OISVRHXCIUSCFI-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]pyrimidine-6-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: (2-{4-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4466865
• LogD (pH = 7.4): -1.4759471
• Log P: 0.7169397
• 摩尔折射率: 114.4884 cm^3
• 极化性: 35.26658 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.88
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4