2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 633578
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cc1c(C)nc(nc1C)N)OC
• InChI: InChI=1S/C20H26N4O3/c1-12-16(13(2)23-20(21)22-12)10-19(25)24-8-7-14(11-24)17-9-15(26-3)5-6-18(17)27-4/h5-6,9,14H,7-8,10-11H2,1-4H3,(H2,21,22,23)
• InChIKey: AOWSFPPTMANZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: 5-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85856825
• LogD (pH = 7.4): 1.0270777
• Log P: 1.0297254
• 摩尔折射率: 104.5089 cm^3
• 极化性: 39.37295 Å^3
• 极化表面积: 90.57 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5