(2S)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(methylsulfanyl)butanamide

• ChemBase编号: 533266
• 分子式: C19H33N5OS
• 平均质量: 379.56322
• 单一同位素质量: 379.2405817
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](N)CCSC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)N
• InChI: InChI=1S/C19H33N5OS/c1-26-11-8-18(20)19(25)21-13-15-12-17-14-23(9-5-10-24(17)22-15)16-6-3-2-4-7-16/h12,16,18H,2-11,13-14,20H2,1H3,(H,21,25)/t18-/m0/s1
• InChIKey: IVCNDHMOVMEXHG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-amino-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(methylsulfanyl)butanamide
• 别名: N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-L-methioninamide

理论计算性质

JChem

• Acid pKa: 13.770917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.984213
• LogD (pH = 7.4): -0.5924449
• Log P: 1.2723588
• 摩尔折射率: 119.6295 cm^3
• 极化性: 42.37868 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.96
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7