N-cyclopentyl-2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide

• ChemBase编号: 392443
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(cs1)CCNC(C(=O)NC1CCCC1)C)c1cnccc1
• Canonical SMILES: O=C(C(NCCc1csc(n1)c1cccnc1)C)NC1CCCC1
• InChI: InChI=1S/C18H24N4OS/c1-13(17(23)21-15-6-2-3-7-15)20-10-8-16-12-24-18(22-16)14-5-4-9-19-11-14/h4-5,9,11-13,15,20H,2-3,6-8,10H2,1H3,(H,21,23)
• InChIKey: GGEJINLYNMFLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide
• 别名: N-cyclopentyl-2-{[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.254072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5372427
• LogD (pH = 7.4): 1.1929727
• Log P: 2.1341527
• 摩尔折射率: 105.3469 cm^3
• 极化性: 37.82174 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.12
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7