1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(thiophen-2-yl)ethane-1,2-dione

• ChemBase编号: 643546
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: N1(C(=O)C(=O)c2sccc2)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)C(=O)c1cccs1
• InChI: InChI=1S/C18H15N5O2S/c1-10-14-12(9-23(10)17(25)16(24)13-3-2-8-26-13)15(22-18(19)21-14)11-4-6-20-7-5-11/h2-8,10H,9H2,1H3,(H2,19,21,22)
• InChIKey: VVNFRORYSMMDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• 别名: 2-(2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxo-1-(2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.330156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8992473
• LogD (pH = 7.4): 1.9113116
• Log P: 1.9114679
• 摩尔折射率: 97.8181 cm^3
• 极化性: 37.73767 Å^3
• 极化表面积: 102.07 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: 1.05
• LOG S: -2.76
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 3