N2-(2-methoxyethyl)-N4-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 547300
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCCc1c[nH]nc1
• Canonical SMILES: COCCNc1nc(NCCc2c[nH]nc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H25N7O/c1-24-9-8-19-16-22-14-4-6-17-5-3-13(14)15(23-16)18-7-2-12-10-20-21-11-12/h10-11,17H,2-9H2,1H3,(H,20,21)(H2,18,19,22,23)
• InChIKey: FCWSSGZUCHKLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-[2-(1H-pyrazol-4-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: 15.225854
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.1131742
• LogD (pH = 7.4): -1.7161391
• Log P: 0.45560002
• 摩尔折射率: 98.2027 cm^3
• 极化性: 35.06457 Å^3
• 极化表面积: 99.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.61
• LOG S: -1.4
• 极化表面积: 99.78 Å^2
• 可自由旋转的化学键: 8