N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 556230
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: n1c(c2c(nc1N)CCN(c1nccnc1)CC2)NCc1cn(nc1)C
• Canonical SMILES: Nc1nc(NCc2cnn(c2)C)c2c(n1)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C17H21N9/c1-25-11-12(9-22-25)8-21-16-13-2-6-26(15-10-19-4-5-20-15)7-3-14(13)23-17(18)24-16/h4-5,9-11H,2-3,6-8H2,1H3,(H3,18,21,23,24)
• InChIKey: YKTGWKCJAFJGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.58326
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1515996
• LogD (pH = 7.4): 0.17567183
• Log P: 0.46916714
• 摩尔折射率: 113.9197 cm^3
• 极化性: 36.267876 Å^3
• 极化表面积: 110.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.34
• 极化表面积: 110.67 Å^2
• 可自由旋转的化学键: 4