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

• ChemBase编号: 475421
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(ncc1)cccc3)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2)C(C)C
• InChI: InChI=1S/C23H30N6O/c1-4-21(30)25-22(16(2)3)23-27-26-20-10-12-28(13-14-29(20)23)15-17-9-11-24-19-8-6-5-7-18(17)19/h5-9,11,16,22H,4,10,12-15H2,1-3H3,(H,25,30)
• InChIKey: TYEVEDAHEGSJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.060969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.112958185
• LogD (pH = 7.4): 1.6407248
• Log P: 2.2547557
• 摩尔折射率: 118.6203 cm^3
• 极化性: 46.419693 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: 1.05
• LOG S: -3.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4