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

• ChemBase编号: 779902
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c12c(ncnc1CCN(Cc1nc[nH]c1)CC2)NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1ncnc2c1CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C20H24N6/c1-2-4-16(5-3-1)6-9-22-20-18-7-10-26(13-17-12-21-14-23-17)11-8-19(18)24-15-25-20/h1-5,12,14-15H,6-11,13H2,(H,21,23)(H,22,24,25)
• InChIKey: KEKRXYSGGKRTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-imidazol-4-ylmethyl)-N-(2-phenylethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1H-imidazol-4-ylmethyl)-N-(2-phenylethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(1H-imidazol-4-ylmethyl)-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: 12.908645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33188486
• LogD (pH = 7.4): 1.4894909
• Log P: 2.1173503
• 摩尔折射率: 105.6719 cm^3
• 极化性: 39.13262 Å^3
• 极化表面积: 69.73 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: 2.17
• LOG S: -2.59
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6