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

• ChemBase编号: 845555
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(CC2)COC)cc1)CC
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C19H27N5O2/c1-4-23(13-18-20-8-10-22(18)2)19(25)16-5-6-17(21-11-16)24-9-7-15(12-24)14-26-3/h5-6,8,10-11,15H,4,7,9,12-14H2,1-3H3
• InChIKey: HWOLAKJVTYNMFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3996129
• LogD (pH = 7.4): 1.015626
• Log P: 1.0344957
• 摩尔折射率: 102.6484 cm^3
• 极化性: 38.120987 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -3.96
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5