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

• ChemBase编号: 370662
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(n(cnc1)C)CN1CCc2c(ncnc2CC1)NCc1sccc1
• Canonical SMILES: Cn1cncc1CN1CCc2c(CC1)ncnc2NCc1cccs1
• InChI: InChI=1S/C18H22N6S/c1-23-13-19-9-14(23)11-24-6-4-16-17(5-7-24)21-12-22-18(16)20-10-15-3-2-8-25-15/h2-3,8-9,12-13H,4-7,10-11H2,1H3,(H,20,21,22)
• InChIKey: UOWANQQXRDRSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-methyl-1H-imidazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(3-methylimidazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(1-methyl-1H-imidazol-5-yl)methyl]-N-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.702856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.983282
• LogD (pH = 7.4): 1.0980198
• Log P: 1.8037758
• 摩尔折射率: 103.1032 cm^3
• 极化性: 37.781185 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.83
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5