2-ethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 472014
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: CCc1nc(NCc2c[nH]nc2c2cccs2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N6S/c1-2-16-22-14-6-8-19-7-5-13(14)18(23-16)20-10-12-11-21-24-17(12)15-4-3-9-25-15/h3-4,9,11,19H,2,5-8,10H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: OIEVQFZABPINDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -2.75
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.3378868
• LogD (pH = 7.4): 0.8820132
• Log P: 3.009163
• 摩尔折射率: 103.1698 cm^3
• 极化性: 39.143353 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.896176
• 质子受体: 5