N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 598011
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: c1(c2nn(cc2)CC2CN(CCC2)C)c(nc(s1)NCc1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1c(cccc1OC)CNc1nc(c(s1)c1ccn(n1)CC1CCCN(C1)C)C
• InChI: InChI=1S/C23H31N5O2S/c1-16-22(19-10-12-28(26-19)15-17-7-6-11-27(2)14-17)31-23(25-16)24-13-18-8-5-9-20(29-3)21(18)30-4/h5,8-10,12,17H,6-7,11,13-15H2,1-4H3,(H,24,25)
• InChIKey: UTARLJHBZFAOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(2,3-dimethoxybenzyl)-4-methyl-5-{1-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.405184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05867971
• LogD (pH = 7.4): 1.2598813
• Log P: 3.3161728
• 摩尔折射率: 136.686 cm^3
• 极化性: 48.83946 Å^3
• 极化表面积: 64.44 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: 3.43
• LOG S: -5.31
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 6