N-[2-(2,3-dichlorophenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 516125
• 分子式: C18H14Cl2N4O
• 平均质量: 373.23596
• 单一同位素质量: 372.05446645
• SMILES: c1(ncc(C(=O)NCCc2c(c(Cl)ccc2)Cl)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C18H14Cl2N4O/c19-15-5-1-3-12(16(15)20)6-8-22-18(25)14-10-23-17(24-11-14)13-4-2-7-21-9-13/h1-5,7,9-11H,6,8H2,(H,22,25)
• InChIKey: IKTFUWCXBHMGNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2977502
• LogD (pH = 7.4): 3.3059647
• Log P: 3.3060715
• 摩尔折射率: 108.9288 cm^3
• 极化性: 37.814503 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5