5-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 602064
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12c(nc(s1)N)CCN(c1nc(nc(c1)C1CNCCC1)C)C2
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C16H22N6S/c1-10-19-13(11-3-2-5-18-8-11)7-15(20-10)22-6-4-12-14(9-22)23-16(17)21-12/h7,11,18H,2-6,8-9H2,1H3,(H2,17,21)
• InChIKey: UOKGXFKXMODGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.75054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2111152
• LogD (pH = 7.4): -0.02220926
• Log P: 2.244596
• 摩尔折射率: 93.4685 cm^3
• 极化性: 34.596333 Å^3
• 极化表面积: 79.96 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: 0.76
• LOG S: -1.25
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2