N-ethyl-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 716214
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2[C@H](CO)CCC2)cc1)CC
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-22(12-17-19-8-10-21(17)2)18(25)14-6-7-16(20-11-14)23-9-4-5-15(23)13-24/h6-8,10-11,15,24H,3-5,9,12-13H2,1-2H3/t15-/m0/s1
• InChIKey: PHVCAQGZFHARBJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 15.096768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16540201
• LogD (pH = 7.4): 0.7724534
• Log P: 0.7911833
• 摩尔折射率: 97.5582 cm^3
• 极化性: 36.212936 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 0.58
• LOG S: -4.12
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5