N,N-dimethyl-2-{[2-methyl-2-(morpholin-4-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 464301
• 分子式: C19H32N6O3
• 平均质量: 392.49578
• 单一同位素质量: 392.25358891
• SMILES: c12n(nc(c1)CNC(=O)C(N1CCOCC1)(C)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C(N1CCOCC1)(C)C)N(C)C
• InChI: InChI=1S/C19H32N6O3/c1-19(2,24-8-10-28-11-9-24)17(26)20-13-15-12-16-14-23(18(27)22(3)4)6-5-7-25(16)21-15/h12H,5-11,13-14H2,1-4H3,(H,20,26)
• InChIKey: ATEGSFFBSICCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-methyl-2-(morpholin-4-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-methyl-2-(morpholin-4-yl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(2-methyl-2-morpholin-4-ylpropanoyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5422125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3250986
• LogD (pH = 7.4): -0.82010376
• Log P: -0.8077454
• 摩尔折射率: 118.125 cm^3
• 极化性: 40.956486 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.79
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4