2-(dimethylamino)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 550155
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(c(C(=O)NC2CN(Cc3cc(O)ccc3)CCC2)cn1)C)N(C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-18(11-21-20(22-14)24(2)3)19(27)23-16-7-5-9-25(13-16)12-15-6-4-8-17(26)10-15/h4,6,8,10-11,16,26H,5,7,9,12-13H2,1-3H3,(H,23,27)
• InChIKey: FOVKUQIMEMSSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[1-(3-hydroxybenzyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.42052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17884983
• LogD (pH = 7.4): 1.702427
• Log P: 1.9473687
• 摩尔折射率: 107.4873 cm^3
• 极化性: 40.00791 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.11
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5