N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 396779
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNc1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C18H20N6S/c1-3-14-16(25-11(2)22-14)10-21-18-13-8-20-9-15(13)23-17(24-18)12-4-6-19-7-5-12/h4-7,20H,3,8-10H2,1-2H3,(H,21,23,24)
• InChIKey: MDVXHRICTDFMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.260897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19411235
• LogD (pH = 7.4): 1.8832178
• Log P: 2.3293204
• 摩尔折射率: 111.0284 cm^3
• 极化性: 38.0943 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5