1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 563852
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: N1(Cc2c(nc(nc2)C(C)(C)C)C1)C(=O)CSCCN1CCCC1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CSCCN1CCCC1
• InChI: InChI=1S/C18H28N4OS/c1-18(2,3)17-19-10-14-11-22(12-15(14)20-17)16(23)13-24-9-8-21-6-4-5-7-21/h10H,4-9,11-13H2,1-3H3
• InChIKey: UMQYIUXDDXAQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 2-tert-butyl-6-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0260946
• LogD (pH = 7.4): 0.6758926
• Log P: 2.1590211
• 摩尔折射率: 100.1389 cm^3
• 极化性: 38.577675 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6