2-(ethylamino)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 587610
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(C(=O)NCCCN2C(CO)CCCC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCCN1CCCCC1CO
• InChI: InChI=1S/C16H27N5O2/c1-2-17-16-19-10-13(11-20-16)15(23)18-7-5-9-21-8-4-3-6-14(21)12-22/h10-11,14,22H,2-9,12H2,1H3,(H,18,23)(H,17,19,20)
• InChIKey: QJRDPUCWHPKZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.702016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2669451
• LogD (pH = 7.4): -1.6706938
• Log P: -0.06894063
• 摩尔折射率: 92.5748 cm^3
• 极化性: 34.209473 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.15
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 8