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

• ChemBase编号: 595093
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: c1(n2c(nn1)CCN(C(C1CCC1)C)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(C1CCC1)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C21H38N6O/c1-15(2)13-18(22-20(28)14-25(4)5)21-24-23-19-9-10-26(11-12-27(19)21)16(3)17-7-6-8-17/h15-18H,6-14H2,1-5H3,(H,22,28)
• InChIKey: UPVXTPSGTUKWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1-cyclobutylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• IUPAC传统名: N-{1-[7-(1-cyclobutylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• 别名: N~1~-{1-[7-(1-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.025982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5275333
• LogD (pH = 7.4): -0.2259577
• Log P: 1.5719266
• 摩尔折射率: 114.5283 cm^3
• 极化性: 43.89589 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6