2-[({5-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 637950
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2cc(C3CC3)ncn2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C19H29N7O/c1-24(9-10-27)12-18-22-23-19(25(18)2)15-5-7-26(8-6-15)17-11-16(14-3-4-14)20-13-21-17/h11,13-15,27H,3-10,12H2,1-2H3
• InChIKey: QKGSGKRAAZJZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({5-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(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): -0.7277509
• LogD (pH = 7.4): 0.4798362
• Log P: 0.52538574
• 摩尔折射率: 107.9217 cm^3
• 极化性: 39.60984 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.65
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7