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

• ChemBase编号: 742909
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1cc2c(non2)cc1
• Canonical SMILES: Nc1nc(NCc2ccc3c(c2)non3)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H17N7O/c16-15-19-11-4-6-17-5-3-10(11)14(20-15)18-8-9-1-2-12-13(7-9)22-23-21-12/h1-2,7,17H,3-6,8H2,(H3,16,18,19,20)
• InChIKey: FSNNWVSMEFILLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.595009
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.721872
• LogD (pH = 7.4): -1.2200258
• Log P: 0.95804894
• 摩尔折射率: 89.3002 cm^3
• 极化性: 32.901318 Å^3
• 极化表面积: 114.78 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: 3
• Log P: 1.25
• LOG S: -1.53
• 极化表面积: 114.78 Å^2
• 可自由旋转的化学键: 3