N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

• ChemBase编号: 423168
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: n12c(nnc1CCN(C(=O)C1=CC(=O)CC(O1)(C)C)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)C(=O)C1=CC(=O)CC(O1)(C)C)C
• InChI: InChI=1S/C20H29N5O4/c1-5-13(2)18(27)21-12-17-23-22-16-6-7-24(8-9-25(16)17)19(28)15-10-14(26)11-20(3,4)29-15/h10,13H,5-9,11-12H2,1-4H3,(H,21,27)
• InChIKey: NJNNFOPYRDVAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide
• IUPAC传统名: N-{[7-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide
• 别名: N-({7-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.163097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12751853
• LogD (pH = 7.4): -0.12746347
• Log P: -0.1274621
• 摩尔折射率: 109.4739 cm^3
• 极化性: 40.968746 Å^3
• 极化表面积: 106.42 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: 7
• 质子供体: 1
• Log P: -0.44
• LOG S: -3.38
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4