2-methoxy-N-{5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazol-2-yl}pyridin-3-amine

• ChemBase编号: 351452
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(ncc(s1)CN1C(CC1)c1ccccc1)Nc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1Nc1ncc(s1)CN1CCC1c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-24-18-16(8-5-10-20-18)22-19-21-12-15(25-19)13-23-11-9-17(23)14-6-3-2-4-7-14/h2-8,10,12,17H,9,11,13H2,1H3,(H,21,22)
• InChIKey: RGIQYDVDBKJPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazol-2-yl}pyridin-3-amine
• IUPAC传统名: 2-methoxy-N-{5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazol-2-yl}pyridin-3-amine
• 别名: 2-methoxy-N-{5-[(2-phenylazetidin-1-yl)methyl]-1,3-thiazol-2-yl}pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 10.233266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7155864
• LogD (pH = 7.4): 3.359505
• Log P: 3.7218394
• 摩尔折射率: 99.3517 cm^3
• 极化性: 38.20603 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.4
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6