2-ethyl-N,N-bis(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 615992
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N(C(=O)c1cnc(nc1)CC)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C19H19N5O/c1-2-18-22-11-17(12-23-18)19(25)24(13-15-5-3-7-20-9-15)14-16-6-4-8-21-10-16/h3-12H,2,13-14H2,1H3
• InChIKey: UBYHZESPQVJJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,N-bis(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N,N-bis(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N,N-bis(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2910442
• LogD (pH = 7.4): 1.4346534
• Log P: 1.4366866
• 摩尔折射率: 95.7568 cm^3
• 极化性: 36.048115 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.79
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 6