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

• ChemBase编号: 733305
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nccc(n1)NC)C
• InChI: InChI=1S/C17H28N8O/c1-18-14-4-7-19-17(20-14)25-8-5-13(6-9-25)16-22-21-15(24(16)3)12-23(2)10-11-26/h4,7,13,26H,5-6,8-12H2,1-3H3,(H,18,19,20)
• InChIKey: RPSVOQDLSWKLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methyl-5-{1-[4-(methylamino)pyrimidin-2-yl]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-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amino}ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[4-(methylamino)pyrimidin-2-yl]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: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3954809
• LogD (pH = 7.4): -0.4333786
• Log P: -0.23421651
• 摩尔折射率: 106.0708 cm^3
• 极化性: 37.88698 Å^3
• 极化表面积: 95.23 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: 1.76
• LOG S: -2.32
• 极化表面积: 95.23 Å^2
• 可自由旋转的化学键: 7