2-methyl-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

• ChemBase编号: 379505
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H28N6O/c1-16(2)22(29)24-11-8-20-25-26-21-9-12-27(13-14-28(20)21)15-17-5-3-7-19-18(17)6-4-10-23-19/h3-7,10,16H,8-9,11-15H2,1-2H3,(H,24,29)
• InChIKey: UCFYDBLNANNEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
• 别名: 2-methyl-N-{2-[7-(5-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.603128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8416741
• LogD (pH = 7.4): 0.9190157
• Log P: 1.5784954
• 摩尔折射率: 114.4047 cm^3
• 极化性: 44.576836 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.69
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5