2-(dimethylamino)-N,4-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

• ChemBase编号: 596222
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-14-16(13-19-18(20-14)21(2)3)17(23)22(4)12-8-11-15-9-6-5-7-10-15/h5-11,13H,12H2,1-4H3/b11-8+
• InChIKey: CUMOLAWMKQVARV-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N,4-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N,4-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N,4-dimethyl-N-[(2E)-3-phenyl-2-propen-1-yl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5993469
• LogD (pH = 7.4): 2.6003046
• Log P: 2.6003168
• 摩尔折射率: 95.4914 cm^3
• 极化性: 34.753292 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5