N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 334810
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c12n(nc(c1)CNC(=O)c1nc(COC)ccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COCc1cccc(n1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-23(2)19(27)24-8-5-9-25-16(12-24)10-15(22-25)11-20-18(26)17-7-4-6-14(21-17)13-28-3/h4,6-7,10H,5,8-9,11-13H2,1-3H3,(H,20,26)
• InChIKey: WGRKIYFGJJWQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: 2-[({[6-(methoxymethyl)pyridin-2-yl]carbonyl}amino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• 极化性: 39.441555 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.271213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5027018
• LogD (pH = 7.4): -0.50267303
• Log P: -0.5026726
• 摩尔折射率: 115.6008 cm^3

Provided by Chembridge

• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.9