N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 548532
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c1(c2nn(cc2)CCCc2nc(ccc2)C)c(nc(s1)NCc1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cc1cccc(n1)CCCn1ccc(n1)c1sc(nc1C)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H27N5O2S/c1-17-5-3-6-20(27-17)7-4-11-30-12-10-21(29-30)24-18(2)28-25(33-24)26-16-19-8-9-22-23(15-19)32-14-13-31-22/h3,5-6,8-10,12,15H,4,7,11,13-14,16H2,1-2H3,(H,26,28)
• InChIKey: PVYOALNXFNKBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-{1-[3-(6-methyl-2-pyridinyl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.504396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.023412
• LogD (pH = 7.4): 3.827775
• Log P: 3.861001
• 摩尔折射率: 140.5261 cm^3
• 极化性: 50.330254 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.67
• LOG S: -8.4
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 8