N-butyl-2-ethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 752832
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)CC)Cc1ccncc1
• InChI: InChI=1S/C17H22N4O/c1-3-5-10-21(13-14-6-8-18-9-7-14)17(22)15-11-19-16(4-2)20-12-15/h6-9,11-12H,3-5,10,13H2,1-2H3
• InChIKey: NNOXGSCNFVLTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-ethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-2-ethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-butyl-2-ethyl-N-(4-pyridinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0973377
• LogD (pH = 7.4): 2.2062137
• Log P: 2.2078452
• 摩尔折射率: 87.1747 cm^3
• 极化性: 32.879414 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.03
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7