1-(2,6-dimethoxypyridin-3-yl)-3-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 777913
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(Nc1c(nc(cc1)OC)OC)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-23(13-15-11-12-24(14-15)16-7-5-4-6-8-16)20(25)21-17-9-10-18(26-2)22-19(17)27-3/h4-10,15H,11-14H2,1-3H3,(H,21,25)
• InChIKey: VXYNEISWRJSFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridin-3-yl)-3-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-(2,6-dimethoxypyridin-3-yl)-3-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
• 别名: N'-(2,6-dimethoxypyridin-3-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.310532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8046682
• LogD (pH = 7.4): 2.9538503
• Log P: 2.956178
• 摩尔折射率: 106.8554 cm^3
• 极化性: 39.712574 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6