[(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 831571
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H27N5O2/c1-14-18(9-22-19(23-14)17-5-4-6-21-8-17)20(27)25-11-15(10-24(2)3)7-16(12-25)13-26/h4-6,8-9,15-16,26H,7,10-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: QZKVODNOLRWKGG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3537524
• LogD (pH = 7.4): -1.959411
• Log P: 0.14127465
• 摩尔折射率: 115.9116 cm^3
• 极化性: 40.513023 Å^3
• 极化表面积: 82.45 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: -0.73
• LOG S: -2.98
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5