3-(6-chloro-2-methylpyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 568103
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccc(nc1C)Cl)Cc1cccnc1
• InChI: InChI=1S/C18H20ClN5O2/c1-12-15(5-6-16(19)21-12)23-18(26)24(10-13-3-2-8-20-9-13)11-14-4-7-17(25)22-14/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,22,25)(H,23,26)/t14-/m0/s1
• InChIKey: YKTNHRUAJDBKAH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloro-2-methylpyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(6-chloro-2-methylpyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(6-chloro-2-methylpyridin-3-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)urea

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -1.94
• 极化表面积: 87.22 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.236426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80586934
• LogD (pH = 7.4): 0.87710077
• Log P: 0.8781159
• 摩尔折射率: 100.1066 cm^3
• 极化性: 37.570324 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5