7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N4-(oxolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 746447
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nc(nc2c1CCN(Cc1cn(nc1)CC)CC2)N)NC1CCOC1
• Canonical SMILES: CCn1ncc(c1)CN1CCc2c(CC1)nc(nc2NC1COCC1)N
• InChI: InChI=1S/C18H27N7O/c1-2-25-11-13(9-20-25)10-24-6-3-15-16(4-7-24)22-18(19)23-17(15)21-14-5-8-26-12-14/h9,11,14H,2-8,10,12H2,1H3,(H3,19,21,22,23)
• InChIKey: YGPVCYWXCORZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N4-(oxolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-[(1-ethylpyrazol-4-yl)methyl]-N4-(oxolan-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N~4~-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.568913
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3632054
• LogD (pH = 7.4): -0.17695886
• Log P: 0.6769686
• 摩尔折射率: 115.7802 cm^3
• 极化性: 38.010723 Å^3
• 极化表面积: 94.12 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: 0.54
• LOG S: -1.26
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5