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

• ChemBase编号: 703824
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1cc(on1)c1occc1
• Canonical SMILES: Nc1nc(NCc2noc(c2)c2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H18N6O2/c17-16-20-12-4-6-18-5-3-11(12)15(21-16)19-9-10-8-14(24-22-10)13-2-1-7-23-13/h1-2,7-8,18H,3-6,9H2,(H3,17,19,20,21)
• InChIKey: WINXIHRDCUVCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{[5-(2-furyl)isoxazol-3-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: 17.520899
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9886932
• LogD (pH = 7.4): -1.4957972
• Log P: 0.6815167
• 摩尔折射率: 91.5478 cm^3
• 极化性: 34.085186 Å^3
• 极化表面积: 115.03 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: 6
• 质子供体: 3
• Log P: 0.86
• LOG S: -1.31
• 极化表面积: 115.03 Å^2
• 可自由旋转的化学键: 4