N-[(3-ethoxyphenyl)methyl]-2-ethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 595672
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1cc(OCC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1)CC)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H23N3O2/c1-4-10-22(14-15-8-7-9-17(11-15)24-6-3)19(23)16-12-20-18(5-2)21-13-16/h4,7-9,11-13H,1,5-6,10,14H2,2-3H3
• InChIKey: JTSGKEAWNVAPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-2-ethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-2-ethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• 别名: N-allyl-N-(3-ethoxybenzyl)-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0629156
• LogD (pH = 7.4): 3.0629275
• Log P: 3.0629275
• 摩尔折射率: 95.8325 cm^3
• 极化性: 36.05455 Å^3
• 极化表面积: 55.32 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: 2.99
• LOG S: -4.13
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8