N-cyclopropyl-2-(methylamino)-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 641576
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C15H17N3OS/c1-16-14-8-12(4-6-17-14)15(19)18(13-2-3-13)9-11-5-7-20-10-11/h4-8,10,13H,2-3,9H2,1H3,(H,16,17)
• InChIKey: AXGCQHJNZXFQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(methylamino)-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(methylamino)-N-(thiophen-3-ylmethyl)pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(methylamino)-N-(3-thienylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0049796
• LogD (pH = 7.4): 2.0900722
• Log P: 2.0912812
• 摩尔折射率: 82.2098 cm^3
• 极化性: 30.133202 Å^3
• 极化表面积: 45.23 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: 2.25
• LOG S: -3.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5