1-[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 785988
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(N2CCC(Cn3nnc(c3)CN3CC(CC3)O)CC2)nc(cc(n1)C)C
• Canonical SMILES: OC1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H29N7O/c1-14-9-15(2)21-19(20-14)25-7-3-16(4-8-25)10-26-12-17(22-23-26)11-24-6-5-18(27)13-24/h9,12,16,18,27H,3-8,10-11,13H2,1-2H3
• InChIKey: LPTLONIMAHFBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: 1-[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7875605
• LogD (pH = 7.4): 0.58783907
• Log P: 0.6977416
• 摩尔折射率: 116.7587 cm^3
• 极化性: 39.610996 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.55
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5