N-(1-hydroxybutan-2-yl)-5-methyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 778544
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: C(=O)(c1cc(cnc1)C)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cncc(c1)C)Cc1cscc1)CO
• InChI: InChI=1S/C16H20N2O2S/c1-3-15(10-19)18(9-13-4-5-21-11-13)16(20)14-6-12(2)7-17-8-14/h4-8,11,15,19H,3,9-10H2,1-2H3
• InChIKey: GBTLJZIPMWPCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-5-methyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-methyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-5-methyl-N-(3-thienylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.093754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3061652
• LogD (pH = 7.4): 2.3207083
• Log P: 2.3208976
• 摩尔折射率: 84.7676 cm^3
• 极化性: 32.10793 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.31
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6