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

• ChemBase编号: 371949
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccs1)C)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1sccc1C)C(C)C
• InChI: InChI=1S/C19H29N5O2S/c1-13(2)18(20-17(25)12-26-4)19-22-21-16-5-7-23(8-9-24(16)19)11-15-14(3)6-10-27-15/h6,10,13,18H,5,7-9,11-12H2,1-4H3,(H,20,25)
• InChIKey: DBWMWKVMCILGDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.344585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2453684
• LogD (pH = 7.4): 0.50186694
• Log P: 1.6487465
• 摩尔折射率: 108.4566 cm^3
• 极化性: 40.93491 Å^3
• 极化表面积: 72.28 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: 0.85
• LOG S: -2.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5