4-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 862957
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(sc2)NC)CC1)C(C)(C)C
• Canonical SMILES: CNc1scc(n1)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5S/c1-17(2,3)22-10-14(9-19-22)13-5-7-21(8-6-13)11-15-12-23-16(18-4)20-15/h5,9-10,12H,6-8,11H2,1-4H3,(H,18,20)
• InChIKey: DLNDLKOXWHBHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-{[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2367668
• LogD (pH = 7.4): 2.376282
• Log P: 2.4540057
• 摩尔折射率: 109.1446 cm^3
• 极化性: 36.43822 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.93
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5