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

• ChemBase编号: 634040
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: C(=O)(c1cc(N)ccn1)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nccc(c1)N)Cc1ccc(s1)C
• InChI: InChI=1S/C15H17N3OS/c1-3-8-18(10-13-5-4-11(2)20-13)15(19)14-9-12(16)6-7-17-14/h3-7,9H,1,8,10H2,2H3,(H2,16,17)
• InChIKey: XHQMIJWEJZSACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• 别名: N-allyl-4-amino-N-[(5-methyl-2-thienyl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5350072
• LogD (pH = 7.4): 2.6236885
• Log P: 2.6249554
• 摩尔折射率: 82.8228 cm^3
• 极化性: 30.537489 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.31
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5