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

• ChemBase编号: 726454
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cnc(nc1)C)C
• InChI: InChI=1S/C18H29N7O/c1-14-19-10-15(11-20-14)12-25-6-4-16(5-7-25)18-22-21-17(24(18)3)13-23(2)8-9-26/h10-11,16,26H,4-9,12-13H2,1-3H3
• InChIKey: RXXSVFCFPXJOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]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-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amino}ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.765796
• LogD (pH = 7.4): -1.1856759
• Log P: -0.6828457
• 摩尔折射率: 104.356 cm^3
• 极化性: 38.878635 Å^3
• 极化表面积: 83.2 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: 7
• 质子供体: 1
• Log P: -0.7
• LOG S: -1.52
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7