6-(benzyloxy)-4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 629038
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C)C)ncn2
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)CCc1c(C)nc2n(c1C)ncn2)C
• InChI: InChI=1S/C26H34N6O3/c1-18(2)12-30-13-22(35-16-21-8-6-5-7-9-21)14-31(15-25(30)34)24(33)11-10-23-19(3)29-26-27-17-28-32(26)20(23)4/h5-9,17-18,22H,10-16H2,1-4H3
• InChIKey: ODCTXUFHXOKQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.446163
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.194645
• LogD (pH = 7.4): 2.1946464
• Log P: 2.1946464
• 摩尔折射率: 145.672 cm^3
• 极化性: 50.970585 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.95
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7