1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 607211
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c12c(nc(s1)N)CCN(C2)C(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(N1CCc2c(C1)sc(n2)N)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H22N6OS/c17-16-19-13-4-7-21(10-14(13)24-16)15(23)3-2-11-8-12-9-18-5-1-6-22(12)20-11/h8,18H,1-7,9-10H2,(H2,17,19)
• InChIKey: FZQBSLKSKRQQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 5-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1162372
• LogD (pH = 7.4): -1.4694691
• Log P: -0.19472565
• 摩尔折射率: 104.5943 cm^3
• 极化性: 35.29152 Å^3
• 极化表面积: 89.07 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: 2
• Log P: -0.52
• LOG S: -2.59
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 3