N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 580661
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(oc(cc1)C)C(CNC(=O)c1cnc(nc1)c1cnccc1)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-13-6-7-17(26-13)16(24(2)3)12-23-19(25)15-10-21-18(22-11-15)14-5-4-8-20-9-14/h4-11,16H,12H2,1-3H3,(H,23,25)
• InChIKey: OUXXVPKSLFRUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0724745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8964469
• LogD (pH = 7.4): 0.78096086
• Log P: 1.1770946
• 摩尔折射率: 109.7941 cm^3
• 极化性: 37.872448 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.95
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6