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

• ChemBase编号: 694554
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c2nn(cc2)CC2CN(CCC2)C)c(nc(s1)NCc1c2OCOc2ccc1)C
• Canonical SMILES: CN1CCCC(C1)Cn1ccc(n1)c1sc(nc1C)NCc1cccc2c1OCO2
• InChI: InChI=1S/C22H27N5O2S/c1-15-21(18-8-10-27(25-18)13-16-5-4-9-26(2)12-16)30-22(24-15)23-11-17-6-3-7-19-20(17)29-14-28-19/h3,6-8,10,16H,4-5,9,11-14H2,1-2H3,(H,23,24)
• InChIKey: HVBXGEWLOVAXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-4-ylmethyl)-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-4-ylmethyl)-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(1,3-benzodioxol-4-ylmethyl)-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: 14.405101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12010371
• LogD (pH = 7.4): 1.1984572
• Log P: 3.2547488
• 摩尔折射率: 129.5265 cm^3
• 极化性: 46.266975 Å^3
• 极化表面积: 64.44 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: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.26
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 6