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

• ChemBase编号: 552775
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(noc1CNc1nc(nc2c1CCNCC2)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H21N7O/c1-11-2-4-12(5-3-11)16-23-15(26-25-16)10-21-17-13-6-8-20-9-7-14(13)22-18(19)24-17/h2-5,20H,6-10H2,1H3,(H3,19,21,22,24)
• InChIKey: KLNPPRCVJULRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-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: 16.831915
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2627709
• LogD (pH = 7.4): 0.31693342
• Log P: 2.5025191
• 摩尔折射率: 113.6188 cm^3
• 极化性: 37.41038 Å^3
• 极化表面积: 114.78 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: 2.47
• LOG S: -2.86
• 极化表面积: 114.78 Å^2
• 可自由旋转的化学键: 4