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

• ChemBase编号: 330803
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: Nc1nc(NCc2noc(n2)Cc2cccs2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H19N7OS/c17-16-20-12-4-6-18-5-3-11(12)15(22-16)19-9-13-21-14(24-23-13)8-10-2-1-7-25-10/h1-2,7,18H,3-6,8-9H2,(H3,17,19,20,22)
• InChIKey: NWVZOBVGKWAPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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-(2-thienylmethyl)-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: 17.056087
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.891574
• LogD (pH = 7.4): -0.30922523
• Log P: 1.8765874
• 摩尔折射率: 99.4027 cm^3
• 极化性: 35.44503 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: 0.95
• LOG S: -1.61
• 极化表面积: 114.78 Å^2
• 可自由旋转的化学键: 5