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

• ChemBase编号: 348177
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(n2c(nn1)CCN(C(=O)CC)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CCC(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C
• InChI: InChI=1S/C18H32N6O2/c1-6-17(26)23-8-7-15-20-21-18(24(15)10-9-23)14(11-13(2)3)19-16(25)12-22(4)5/h13-14H,6-12H2,1-5H3,(H,19,25)
• InChIKey: KBZVALSVALITKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-methyl-1-{7-propanoyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-methyl-1-{7-propanoyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-[3-methyl-1-(7-propionyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.896466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1345825
• LogD (pH = 7.4): -0.49686813
• Log P: -0.14236423
• 摩尔折射率: 102.4646 cm^3
• 极化性: 38.962093 Å^3
• 极化表面积: 83.36 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: -0.97
• LOG S: -2.08
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4