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

• ChemBase编号: 489280
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c12c(ncnc1CCN(Cc1nc[nH]c1)CC2)NCC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)CNc1ncnc2c1CCN(CC2)Cc1nc[nH]c1
• InChI: InChI=1S/C19H26N6/c1-2-4-15(5-3-1)10-21-19-17-6-8-25(12-16-11-20-13-22-16)9-7-18(17)23-14-24-19/h4,11,13-14H,1-3,5-10,12H2,(H,20,22)(H,21,23,24)
• InChIKey: ALNVYMIEVDWIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(cyclohex-1-en-1-ylmethyl)-7-(1H-imidazol-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• LogD (pH = 5.5): -0.5564388
• LogD (pH = 7.4): 1.2631875
• Log P: 1.8908736
• 摩尔折射率: 102.8223 cm^3
• 极化性: 37.850025 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.908644
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 2.45
• LOG S: -2.75
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2