N-butyl-4-propyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 712195
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cncnc1CCC)Cc1ccncc1
• InChI: InChI=1S/C18H24N4O/c1-3-5-11-22(13-15-7-9-19-10-8-15)18(23)16-12-20-14-21-17(16)6-4-2/h7-10,12,14H,3-6,11,13H2,1-2H3
• InChIKey: WOAHXDVFPPTPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-propyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-4-propyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-butyl-4-propyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3452857
• LogD (pH = 7.4): 2.4532826
• Log P: 2.4549022
• 摩尔折射率: 91.7428 cm^3
• 极化性: 34.71984 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.73
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 8