6-cyclopropyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrimidin-4-amine

• ChemBase编号: 485697
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(cc(cc1OC)C(Nc1cc(C2CC2)ncn1)C)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(Nc1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C18H23N3O3/c1-11(21-17-9-14(12-5-6-12)19-10-20-17)13-7-15(22-2)18(24-4)16(8-13)23-3/h7-12H,5-6H2,1-4H3,(H,19,20,21)
• InChIKey: CCNRHUXHAJKIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.291191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3465629
• LogD (pH = 7.4): 2.6893675
• Log P: 2.6961718
• 摩尔折射率: 93.6413 cm^3
• 极化性: 35.22795 Å^3
• 极化表面积: 65.5 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.52
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 7