2,5-dimethyl-N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 580676
• 分子式: C28H32N6O2
• 平均质量: 484.59268
• 单一同位素质量: 484.25867429
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C28H32N6O2/c1-20-17-25(21(2)36-20)28(35)29-18-27-31-30-26-13-14-33(15-16-34(26)27)19-22-9-11-24(12-10-22)32(3)23-7-5-4-6-8-23/h4-12,17H,13-16,18-19H2,1-3H3,(H,29,35)
• InChIKey: URUBGVQFPLYLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}furan-3-carboxamide
• 别名: 2,5-dimethyl-N-[(7-{4-[methyl(phenyl)amino]benzyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47795895
• LogD (pH = 7.4): 2.2475035
• Log P: 2.9974504
• 摩尔折射率: 143.4488 cm^3
• 极化性: 52.93941 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.65
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7