2-ethyl-N-methyl-N-(quinolin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 752344
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C18H18N4O/c1-3-17-20-10-15(11-21-17)18(23)22(2)12-13-8-14-6-4-5-7-16(14)19-9-13/h4-11H,3,12H2,1-2H3
• InChIKey: AMALYVBAOJGFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-(quinolin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-(quinolin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-(3-quinolinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.313352
• LogD (pH = 7.4): 2.3323476
• Log P: 2.3325958
• 摩尔折射率: 89.3793 cm^3
• 极化性: 34.879658 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.19
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4