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

• ChemBase编号: 640512
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C13H19N7O2/c1-21-7-11-18-10(20-22-11)6-16-12-8-2-4-15-5-3-9(8)17-13(14)19-12/h15H,2-7H2,1H3,(H3,14,16,17,19)
• InChIKey: KPRYBUUGVBAWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{[5-(methoxymethyl)-1,2,4-oxadiazol-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: 17.056034
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.8383586
• LogD (pH = 7.4): -2.2560098
• Log P: -0.0701972
• 摩尔折射率: 84.2443 cm^3
• 极化性: 29.838743 Å^3
• 极化表面积: 124.01 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: 7
• 质子供体: 3
• Log P: -0.66
• LOG S: -1.17
• 极化表面积: 124.01 Å^2
• 可自由旋转的化学键: 5