3-(2-methoxypyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 418795
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ccncc1)Nc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1NC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H21N5O3/c1-26-17-15(3-2-8-20-17)22-18(25)23(11-13-6-9-19-10-7-13)12-14-4-5-16(24)21-14/h2-3,6-10,14H,4-5,11-12H2,1H3,(H,21,24)(H,22,25)/t14-/m0/s1
• InChIKey: GMRPBVSGUMKDEP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxypyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxypyridin-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(2-methoxypyridin-3-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.039515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24944471
• LogD (pH = 7.4): 0.3575927
• Log P: 0.35931015
• 摩尔折射率: 96.4257 cm^3
• 极化性: 36.38752 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.06
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6