4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-6-methylthieno[2,3-d]pyrimidine

• ChemBase编号: 500425
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12c(sc(c2CC)C)ncnc1N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H23N5S/c1-6-13-11(2)25-17-15(13)16(21-10-22-17)24-8-12-7-20-18(19(3,4)5)23-14(12)9-24/h7,10H,6,8-9H2,1-5H3
• InChIKey: MIAHERKYEPZYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-6-methylthieno[2,3-d]pyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-ethyl-6-methylthieno[2,3-d]pyrimidine
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5-ethyl-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.58893
• LogD (pH = 7.4): 5.5944395
• Log P: 5.59451
• 摩尔折射率: 103.0917 cm^3
• 极化性: 38.58915 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.43
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3