2-cyclopropyl-N-{2-[4-(dimethylamino)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 329361
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(ncc(C(=O)NCCc2ccc(N(C)C)cc2)cn1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H22N4O/c1-22(2)16-7-3-13(4-8-16)9-10-19-18(23)15-11-20-17(21-12-15)14-5-6-14/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3,(H,19,23)
• InChIKey: JXKFTILNOWVXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{2-[4-(dimethylamino)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{2-[4-(dimethylamino)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{2-[4-(dimethylamino)phenyl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.384499
• LogD (pH = 7.4): 2.4842906
• Log P: 2.485724
• 摩尔折射率: 92.5172 cm^3
• 极化性: 34.191116 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.166806

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.85
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6