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

• ChemBase编号: 509905
• 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(N2CC(CC2)CO)cc1)CC
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-22(12-17-19-7-9-21(17)2)18(25)15-4-5-16(20-10-15)23-8-6-14(11-23)13-24/h4-5,7,9-10,14,24H,3,6,8,11-13H2,1-2H3
• InChIKey: MMLSRKCDQSCYKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24351387
• LogD (pH = 7.4): 0.37249944
• Log P: 0.39136916
• 摩尔折射率: 97.8972 cm^3
• 极化性: 36.213104 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: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.46
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6