4-methyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 844666
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: n1c(N2CCC(c3n(Cc4ncsc4)ccn3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H21N7S/c1-12-8-15(22-17(18)21-12)23-5-2-13(3-6-23)16-19-4-7-24(16)9-14-10-25-11-20-14/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H2,18,21,22)
• InChIKey: WWJUUZDHDOFTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0901046
• LogD (pH = 7.4): 0.862727
• Log P: 1.6961778
• 摩尔折射率: 100.0895 cm^3
• 极化性: 36.54346 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4