N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 845957
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c(CNC(=O)c2sccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccs1)CCc1ccccn1
• InChI: InChI=1S/C19H20N4OS/c1-23(12-9-16-7-2-3-10-20-16)18-15(6-4-11-21-18)14-22-19(24)17-8-5-13-25-17/h2-8,10-11,13H,9,12,14H2,1H3,(H,22,24)
• InChIKey: PNMVOWZTKLGAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.082044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.030182
• LogD (pH = 7.4): 2.9646237
• Log P: 2.9950309
• 摩尔折射率: 100.7537 cm^3
• 极化性: 37.64684 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7