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

• ChemBase编号: 418732
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)NCCN(c2cc(ccc2)C)CC)cnc(nc1)NC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C17H23N5O/c1-4-22(15-7-5-6-13(2)10-15)9-8-19-16(23)14-11-20-17(18-3)21-12-14/h5-7,10-12H,4,8-9H2,1-3H3,(H,19,23)(H,18,20,21)
• InChIKey: KTMVDXPBPCVOPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9117594
• LogD (pH = 7.4): 2.053468
• Log P: 2.05561
• 摩尔折射率: 95.1446 cm^3
• 极化性: 34.22182 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.16
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7