2-(ethoxymethyl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 676566
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC(c1sccc1)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)NC(c1cccs1)C
• InChI: InChI=1S/C17H24N4OS/c1-3-22-11-16-20-14-7-9-18-8-6-13(14)17(21-16)19-12(2)15-5-4-10-23-15/h4-5,10,12,18H,3,6-9,11H2,1-2H3,(H,19,20,21)
• InChIKey: NFPOMXAQQDAQQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.816456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46635646
• LogD (pH = 7.4): 0.73437995
• Log P: 2.811161
• 摩尔折射率: 95.7121 cm^3
• 极化性: 35.82638 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.62
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6