1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 345312
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C22H30N4O/c1-16-13-17(2)23-18(3)21(16)24-22(27)25(4)14-19-9-5-6-10-20(19)15-26-11-7-8-12-26/h5-6,9-10,13H,7-8,11-12,14-15H2,1-4H3,(H,24,27)
• InChIKey: IYXLSSHTMGYVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.699497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4150065
• LogD (pH = 7.4): 1.2374574
• Log P: 2.9549193
• 摩尔折射率: 112.1547 cm^3
• 极化性: 42.182037 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.68
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5