(2S)-2-amino-4-(methylsulfanyl)-1-[2-(morpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one

• ChemBase编号: 772808
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: c12n(nc(c1)CN1CCOCC1)CCCN(C(=O)[C@@H](N)CCSC)C2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCCn2c(C1)cc(n2)CN1CCOCC1)N
• InChI: InChI=1S/C17H29N5O2S/c1-25-10-3-16(18)17(23)21-4-2-5-22-15(13-21)11-14(19-22)12-20-6-8-24-9-7-20/h11,16H,2-10,12-13,18H2,1H3/t16-/m0/s1
• InChIKey: ONWUWUOZEDFHPW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-(methylsulfanyl)-1-[2-(morpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
• IUPAC传统名: (2S)-2-amino-4-(methylsulfanyl)-1-[2-(morpholin-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
• 别名: ((1S)-3-(methylthio)-1-{[2-(4-morpholinylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}propyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.379342
• LogD (pH = 7.4): -1.5694915
• Log P: -0.52173615
• 摩尔折射率: 112.5865 cm^3
• 极化性: 39.480404 Å^3
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 6
• 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: -2.61
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 6