2-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-imidazole

• ChemBase编号: 588621
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)COCC)CCN(Cc1ncc[nH]1)CC2)N1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CC=CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H26N6O/c1-2-26-14-18-22-16-6-12-24(13-17-20-7-8-21-17)11-5-15(16)19(23-18)25-9-3-4-10-25/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,20,21)
• InChIKey: FUHZWQBBKHZGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-{[4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-imidazole
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-7-(1H-imidazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 12.618484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10699038
• LogD (pH = 7.4): 1.5814766
• Log P: 1.9222901
• 摩尔折射率: 104.5643 cm^3
• 极化性: 38.542313 Å^3
• 极化表面积: 70.17 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.74
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 6