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

• ChemBase编号: 843952
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H25N5O2/c1-2-20-19-21-11-15(12-22-19)18(26)23-16-6-8-24(9-7-16)13-14-4-3-5-17(25)10-14/h3-5,10-12,16,25H,2,6-9,13H2,1H3,(H,23,26)(H,20,21,22)
• InChIKey: XLYTZBHXRQMYEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.435486
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3052151
• LogD (pH = 7.4): 0.44217443
• Log P: 0.9022453
• 摩尔折射率: 103.6304 cm^3
• 极化性: 38.245766 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 1.86
• LOG S: -2.8
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6