1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 428658
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(C(N(C2)C(=O)CCn2nnnc2)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1nc(N)nc2c1CN(C2C)C(=O)CCn1cnnn1
• InChI: InChI=1S/C18H20N8O/c1-11-4-3-5-13(8-11)17-14-9-26(12(2)16(14)21-18(19)22-17)15(27)6-7-25-10-20-23-24-25/h3-5,8,10,12H,6-7,9H2,1-2H3,(H2,19,21,22)
• InChIKey: HMKQNNMJLGHAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-methyl-4-(3-methylphenyl)-6-[3-(1H-tetrazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.340843
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3056351
• LogD (pH = 7.4): 1.3068846
• Log P: 1.3069006
• 摩尔折射率: 114.1892 cm^3
• 极化性: 38.577557 Å^3
• 极化表面积: 115.71 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: 1.04
• LOG S: -2.75
• 极化表面积: 115.71 Å^2
• 可自由旋转的化学键: 4