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

• ChemBase编号: 413271
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: c1(n2c(nn1)CCN(Cc1c3ncccc3ccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccc2c1nccc2)NS(=O)(=O)C)C
• InChI: InChI=1S/C21H28N6O2S/c1-15(2)19(25-30(3,28)29)21-24-23-18-9-11-26(12-13-27(18)21)14-17-7-4-6-16-8-5-10-22-20(16)17/h4-8,10,15,19,25H,9,11-14H2,1-3H3
• InChIKey: GREKQHBTQBTBOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.894936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2805074
• LogD (pH = 7.4): 0.46161774
• Log P: 1.0492587
• 摩尔折射率: 117.5944 cm^3
• 极化性: 46.827488 Å^3
• 极化表面积: 93.01 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: 8
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.38
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4