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

• ChemBase编号: 754773
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H22N6S/c1-4-15(19-22-11(2)12(3)26-19)23-18-14-9-21-10-16(14)24-17(25-18)13-5-7-20-8-6-13/h5-8,15,21H,4,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: MNUMJENFCIRDHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.704161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0234091
• LogD (pH = 7.4): 2.7111719
• Log P: 3.156245
• 摩尔折射率: 115.5779 cm^3
• 极化性: 39.937523 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: 1.6
• LOG S: -2.23
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5