4-ethyl-N,N-dimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

• ChemBase编号: 318490
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cc(n1)CC)N(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C17H23N3O3/c1-7-12-10-13(19-17(18-12)20(2)3)11-8-14(21-4)16(23-6)15(9-11)22-5/h8-10H,7H2,1-6H3
• InChIKey: UUFRLDDIZWDZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

理论计算性质

JChem

• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.200379
• LogD (pH = 7.4): 3.2281668
• Log P: 3.2285333
• 摩尔折射率: 90.4691 cm^3
• 极化性: 35.467365 Å^3

Provided by Chembridge

• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.08