4-{4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase编号: 664398
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H22N8/c1-26-12-22-25-18(26)14-4-8-27(9-5-14)19-15-10-21-11-16(15)23-17(24-19)13-2-6-20-7-3-13/h2-3,6-7,12,14,21H,4-5,8-11H2,1H3
• InChIKey: OPDIDUDSUIWZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC传统名: 4-{4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• 别名: 4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3009696
• LogD (pH = 7.4): 0.38568896
• Log P: 0.82796365
• 摩尔折射率: 116.3036 cm^3
• 极化性: 39.219006 Å^3
• 极化表面积: 84.65 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: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.33
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 3