2-(methylamino)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyridine-4-carboxamide

• ChemBase编号: 563301
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H19N5OS/c1-16-13-9-11(3-6-17-13)14(21)18-7-4-12-10-22-15-19-5-2-8-20(12)15/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,16,17)(H,18,21)
• InChIKey: DAZSTIKOFWUTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyridine-4-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.334523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3839879
• LogD (pH = 7.4): -0.036845136
• Log P: 0.080749474
• 摩尔折射率: 92.4268 cm^3
• 极化性: 33.24449 Å^3
• 极化表面积: 69.62 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.24
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 5