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

• ChemBase编号: 685790
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2ccc(CNC(=O)c3cnc(nc3)NCC)cc2)CC(CCC1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C20H27N5O/c1-3-21-20-23-12-17(13-24-20)19(26)22-11-16-6-8-18(9-7-16)25-10-4-5-15(2)14-25/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: HGVAXYXRMKVLAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3505502
• LogD (pH = 7.4): 2.6741047
• Log P: 2.68028
• 摩尔折射率: 107.2406 cm^3
• 极化性: 39.08896 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.11
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6