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

• ChemBase编号: 451191
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nc(c(C(=O)NCCN2CC(CO)CCC2)cn1)C)N(C)C
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H27N5O2/c1-12-14(9-18-16(19-12)20(2)3)15(23)17-6-8-21-7-4-5-13(10-21)11-22/h9,13,22H,4-8,10-11H2,1-3H3,(H,17,23)
• InChIKey: KHULDBYYCBDPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.067399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.545092
• LogD (pH = 7.4): -0.7856879
• Log P: -0.118886545
• 摩尔折射率: 92.1261 cm^3
• 极化性: 34.133484 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.86
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6