2-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine

• ChemBase编号: 419676
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(N2Cc3c([nH]nc3)CC2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CCc3c(C2)cn[nH]3)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H20N6/c1-10-18-14-3-6-16-5-2-12(14)15(19-10)21-7-4-13-11(9-21)8-17-20-13/h8,16H,2-7,9H2,1H3,(H,17,20)
• InChIKey: RCAYPKHGKMMNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• IUPAC传统名: 2-methyl-4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
• 别名: 2-methyl-4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 14.017575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.326405
• LogD (pH = 7.4): -1.0958823
• Log P: 1.0285568
• 摩尔折射率: 84.4211 cm^3
• 极化性: 30.56545 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.01
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 1