4-amino-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 597300
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)c1cc(N)ccn1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C15H17N3OS/c1-10-2-5-13(20-10)9-18(12-3-4-12)15(19)14-8-11(16)6-7-17-14/h2,5-8,12H,3-4,9H2,1H3,(H2,16,17)
• InChIKey: CXPDQECUHVONGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide
• 别名: 4-amino-N-cyclopropyl-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): 2.2690604
• LogD (pH = 7.4): 2.357999
• Log P: 2.35927
• 摩尔折射率: 80.8713 cm^3
• 极化性: 30.058887 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.73
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4