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

• ChemBase编号: 761954
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)c1cc(N)ccn1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H21N3OS/c1-12-6-7-15(22-12)11-20(14-4-2-3-5-14)17(21)16-10-13(18)8-9-19-16/h6-10,14H,2-5,11H2,1H3,(H2,18,19)
• InChIKey: VLSBDCAZOYSNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-2-carboxamide
• 别名: 4-amino-N-cyclopentyl-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): 3.1581972
• LogD (pH = 7.4): 3.2471364
• Log P: 3.2484074
• 摩尔折射率: 90.0733 cm^3
• 极化性: 33.734417 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: 3.06
• LOG S: -4.11
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4