N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 694055
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(ncc(C(=O)NCCN(c2cc(ccc2)C)CC)cn1)c1cnccc1
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-3-26(19-8-4-6-16(2)12-19)11-10-23-21(27)18-14-24-20(25-15-18)17-7-5-9-22-13-17/h4-9,12-15H,3,10-11H2,1-2H3,(H,23,27)
• InChIKey: YJOXBDFFFYYKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.082052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8720944
• LogD (pH = 7.4): 3.0220287
• Log P: 3.0242774
• 摩尔折射率: 118.259 cm^3
• 极化性: 40.628117 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.99
• LOG S: -4.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7