2-{methyl[(4-methyl-5-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethan-1-ol

• ChemBase编号: 646047
• 分子式: C17H27N7O2S
• 平均质量: 393.50698
• 单一同位素质量: 393.19469414
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(sc2)NC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1csc(n1)NC)C
• InChI: InChI=1S/C17H27N7O2S/c1-18-17-19-13(11-27-17)16(26)24-6-4-12(5-7-24)15-21-20-14(23(15)3)10-22(2)8-9-25/h11-12,25H,4-10H2,1-3H3,(H,18,19)
• InChIKey: VCXLJMKGMQFHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methyl-5-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethan-1-ol
• IUPAC传统名: 2-{methyl[(4-methyl-5-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amino}ethanol
• 别名: 2-(methyl{[4-methyl-5-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.498707
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5396341
• LogD (pH = 7.4): -0.69928575
• Log P: -0.665108
• 摩尔折射率: 107.8999 cm^3
• 极化性: 39.301186 Å^3
• 极化表面积: 99.41 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: 6
• 质子供体: 2
• Log P: -1.39
• LOG S: -2.19
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 7