N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 794929
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H22N8/c1-12(2)26-11-21-24-16(26)10-25(3)18-14-8-20-9-15(14)22-17(23-18)13-4-6-19-7-5-13/h4-7,11-12,20H,8-10H2,1-3H3
• InChIKey: NRCLCHUBTUHXMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0725386
• LogD (pH = 7.4): 0.61305374
• Log P: 1.0544205
• 摩尔折射率: 113.1737 cm^3
• 极化性: 38.18108 Å^3
• 极化表面积: 84.65 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.8
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5