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

• ChemBase编号: 404241
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C14H21N7O/c1-2-11-19-12(22-21-11)5-8-17-13-9-3-6-16-7-4-10(9)18-14(15)20-13/h16H,2-8H2,1H3,(H3,15,17,18,20)
• InChIKey: KENDICLJIPSRNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.600443
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8109133
• LogD (pH = 7.4): -1.1902109
• Log P: 0.99912286
• 摩尔折射率: 87.1172 cm^3
• 极化性: 30.785963 Å^3
• 极化表面积: 114.78 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: 3
• Log P: 0.33
• LOG S: -2.0
• 极化表面积: 114.78 Å^2
• 可自由旋转的化学键: 5