5-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 632988
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-16(10-20-13(2)21-12)19(23)22-9-8-14(11-22)15-6-5-7-17(24-3)18(15)25-4/h5-7,10,14H,8-9,11H2,1-4H3
• InChIKey: WYYISXHOPXLNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.524997
• LogD (pH = 7.4): 1.525247
• Log P: 1.5252502
• 摩尔折射率: 95.844 cm^3
• 极化性: 36.18306 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -3.83
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2