N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 468423
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(NC(=O)N3Cc4c(nc(nc4)CC(C)C)C3)c(ccc1nsn2)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1c(C)ccc2c1nsn2)C
• InChI: InChI=1S/C18H20N6OS/c1-10(2)6-15-19-7-12-8-24(9-14(12)20-15)18(25)21-16-11(3)4-5-13-17(16)23-26-22-13/h4-5,7,10H,6,8-9H2,1-3H3,(H,21,25)
• InChIKey: UTVZTLVUVYCNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-isobutyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.389814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.737014
• LogD (pH = 7.4): 3.7370384
• Log P: 3.7370822
• 摩尔折射率: 102.6249 cm^3
• 极化性: 38.780384 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 3