2-(methylamino)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 349606
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C(=O)(c1c(nccc1)NC)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: CNc1ncccc1C(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H21N5O2/c1-19-17-15(3-2-8-21-17)18(25)23(11-13-6-9-20-10-7-13)12-14-4-5-16(24)22-14/h2-3,6-10,14H,4-5,11-12H2,1H3,(H,19,21)(H,22,24)/t14-/m0/s1
• InChIKey: OCYIUMVTJGXPRV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.798617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26039055
• LogD (pH = 7.4): 0.5810253
• Log P: 0.586235
• 摩尔折射率: 95.695 cm^3
• 极化性: 35.485718 Å^3
• 极化表面积: 87.22 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: -0.7
• LOG S: -1.09
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6