2-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 443082
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H23N3OS/c1-12(2)7-18-20-9-14-10-22(11-15(14)21-18)19(23)17-8-13-5-3-4-6-16(13)24-17/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: HEPJAZBDQQRDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.277533
• LogD (pH = 7.4): 4.2775993
• Log P: 4.2776003
• 摩尔折射率: 96.9502 cm^3
• 极化性: 36.35114 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3