2-{[(3-cyano-4,6-dimethylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 517449
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(nc(c1)CNc1c(c(cc(n1)C)C)C#N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H25N7O/c1-13-8-14(2)22-18(17(13)10-20)21-11-15-9-16-12-25(19(27)24(3)4)6-5-7-26(16)23-15/h8-9H,5-7,11-12H2,1-4H3,(H,21,22)
• InChIKey: RGUGRHAQMRGALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-cyano-4,6-dimethylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(3-cyano-4,6-dimethylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(3-cyano-4,6-dimethylpyridin-2-yl)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

• Acid pKa: 16.28141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5874505
• LogD (pH = 7.4): 0.64721644
• Log P: 0.64803547
• 摩尔折射率: 116.8144 cm^3
• 极化性: 38.695637 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.46
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3