1-methyl-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1-[2-(pyridin-4-yl)ethyl]urea

• ChemBase编号: 842198
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N(CCc1ccncc1)C
• Canonical SMILES: O=C(N(CCc1ccncc1)C)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-16-18(6-5-7-19(16)24-13-3-4-14-24)22-20(25)23(2)15-10-17-8-11-21-12-9-17/h5-9,11-12H,3-4,10,13-15H2,1-2H3,(H,22,25)
• InChIKey: ICSCBFKAEGHLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1-[2-(pyridin-4-yl)ethyl]urea
• IUPAC传统名: 1-methyl-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1-[2-(pyridin-4-yl)ethyl]urea
• 别名: N-methyl-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)-N-(2-pyridin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.5216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9763718
• LogD (pH = 7.4): 3.1450157
• Log P: 3.1474874
• 摩尔折射率: 103.6126 cm^3
• 极化性: 38.263126 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.66
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5