3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-N-(1-ethyl-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 568451
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c12c(nc(s1)N)CCN(C2)Cc1cc(C(=O)Nc2n(ncc2)CC)ccc1
• Canonical SMILES: CCn1nccc1NC(=O)c1cccc(c1)CN1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C19H22N6OS/c1-2-25-17(6-8-21-25)23-18(26)14-5-3-4-13(10-14)11-24-9-7-15-16(12-24)27-19(20)22-15/h3-6,8,10H,2,7,9,11-12H2,1H3,(H2,20,22)(H,23,26)
• InChIKey: VVDUZVGLIJVADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-N-(1-ethyl-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-({2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-N-(2-ethylpyrazol-3-yl)benzamide
• 别名: 3-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)methyl]-N-(1-ethyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.972943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7240017
• LogD (pH = 7.4): 2.1478348
• Log P: 2.3212278
• 摩尔折射率: 119.5501 cm^3
• 极化性: 39.94187 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.42
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5