2-(methylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 737748
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccnc1NC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H19N3OS/c1-4-10-19(11-13-8-7-12(2)21-13)16(20)14-6-5-9-18-15(14)17-3/h4-9H,1,10-11H2,2-3H3,(H,17,18)
• InChIKey: LFSVDYCXMFFWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-2-(methylamino)-N-[(5-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.850576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5695786
• LogD (pH = 7.4): 3.7816885
• Log P: 3.7852666
• 摩尔折射率: 89.0017 cm^3
• 极化性: 32.376175 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6