1-(2-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 830480
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n1c(N2Cc3c(nc(s3)N)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C15H20N6OS/c16-14-18-11-4-7-21(9-12(11)23-14)15-17-5-3-13(19-15)20-6-1-2-10(22)8-20/h3,5,10,22H,1-2,4,6-9H2,(H2,16,18)
• InChIKey: WZOHAHIOANHLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-[2-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.864143
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5981461
• LogD (pH = 7.4): 1.6530067
• Log P: 1.7552706
• 摩尔折射率: 91.8531 cm^3
• 极化性: 33.193146 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.8
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2