2-(methylsulfanyl)-1-{4-[(2-phenylethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 723695
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12c(ncnc1CCN(C(=O)CSC)CC2)NCCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(CC1)ncnc2NCCc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-25-13-18(24)23-11-8-16-17(9-12-23)21-14-22-19(16)20-10-7-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,20,21,22)
• InChIKey: MXCBRMZCUZAAPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-{4-[(2-phenylethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-{4-[(2-phenylethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethanone
• 别名: 7-[(methylthio)acetyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.355928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2128983
• LogD (pH = 7.4): 2.2695706
• Log P: 2.2703443
• 摩尔折射率: 105.3781 cm^3
• 极化性: 39.303642 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6