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

• ChemBase编号: 486828
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(c2c(ncn1)CCN(Cc1c(nc[nH]1)C)CC2)NC(c1ncc[nH]1)C
• Canonical SMILES: CC(c1[nH]ccn1)Nc1ncnc2c1CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H24N8/c1-12-16(23-10-21-12)9-26-7-3-14-15(4-8-26)22-11-24-18(14)25-13(2)17-19-5-6-20-17/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,19,20)(H,21,23)(H,22,24,25)
• InChIKey: IDFOSNOJBGWQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.527843
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.343572
• LogD (pH = 7.4): -0.42426205
• Log P: 0.3220492
• 摩尔折射率: 102.6838 cm^3
• 极化性: 37.79168 Å^3
• 极化表面积: 98.41 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: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.06
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 5