N-[2-(3,4-dimethylphenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 501708
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)NCCc2cc(c(cc2)C)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H22N4O/c1-4-18-17-20-10-15(11-21-17)16(22)19-8-7-14-6-5-12(2)13(3)9-14/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,22)(H,18,20,21)
• InChIKey: RXHAKYMNHOGQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethylphenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethylphenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dimethylphenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.71539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.672311
• LogD (pH = 7.4): 2.6723998
• Log P: 2.672401
• 摩尔折射率: 91.0358 cm^3
• 极化性: 33.000793 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.55
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6