3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase编号: 519800
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(Nc1c(cc(C(=O)N2CCCC2)cc1)C)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1C)C(=O)N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O3/c1-15-13-16(19(27)24-8-3-4-9-24)5-6-17(15)22-20(28)25(11-12-26)14-18-21-7-10-23(18)2/h5-7,10,13,26H,3-4,8-9,11-12,14H2,1-2H3,(H,22,28)
• InChIKey: CTBJRRIOBSUPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-(2-hydroxyethyl)-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.888276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20660256
• LogD (pH = 7.4): 0.73708934
• Log P: 0.75471765
• 摩尔折射率: 108.9285 cm^3
• 极化性: 40.08257 Å^3
• 极化表面积: 90.7 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: 2
• Log P: 0.0
• LOG S: -3.32
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 6