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

• ChemBase编号: 783292
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(nc(nc1CCN(CC2)C)COCC)NCCc1sccc1
• Canonical SMILES: CCOCc1nc(NCCc2cccs2)c2c(n1)CCN(CC2)C
• InChI: InChI=1S/C18H26N4OS/c1-3-23-13-17-20-16-8-11-22(2)10-7-15(16)18(21-17)19-9-6-14-5-4-12-24-14/h4-5,12H,3,6-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: UDTKYICBMMIYRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5151189
• LogD (pH = 7.4): 2.3005927
• Log P: 3.0829217
• 摩尔折射率: 101.4534 cm^3
• 极化性: 37.58708 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.63
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7