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

• ChemBase编号: 578336
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1c(c2c(nc1N)CCN(Cc1cn(nc1)C)CC2)NCc1nocc1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCc1nocc1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N8O/c1-24-10-12(8-20-24)11-25-5-2-14-15(3-6-25)21-17(18)22-16(14)19-9-13-4-7-26-23-13/h4,7-8,10H,2-3,5-6,9,11H2,1H3,(H3,18,19,21,22)
• InChIKey: UVVLQJGHYXLFTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.518656
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.827998
• LogD (pH = 7.4): -0.32110316
• Log P: 0.58942467
• 摩尔折射率: 112.9539 cm^3
• 极化性: 36.280823 Å^3
• 极化表面积: 110.92 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: 2
• Log P: -0.09
• LOG S: -2.01
• 极化表面积: 110.92 Å^2
• 可自由旋转的化学键: 5