2-(dimethylamino)-N-[(2-ethoxypyridin-3-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 328405
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(c(C(=O)NCc2c(nccc2)OCC)cn1)C)N(C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H21N5O2/c1-5-23-15-12(7-6-8-17-15)9-18-14(22)13-10-19-16(21(3)4)20-11(13)2/h6-8,10H,5,9H2,1-4H3,(H,18,22)
• InChIKey: HXORREMKJGVNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2-ethoxypyridin-3-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2-ethoxypyridin-3-yl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[(2-ethoxy-3-pyridinyl)methyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.953503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3410444
• LogD (pH = 7.4): 1.3426265
• Log P: 1.3426467
• 摩尔折射率: 89.6445 cm^3
• 极化性: 32.881535 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 2.43
• LOG S: -3.58
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6