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

• ChemBase编号: 597194
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1c(N2CCC(c3n(Cc4ncsc4)ccn3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H21N7OS/c1-25-15-8-14(21-17(18)22-15)23-5-2-12(3-6-23)16-19-4-7-24(16)9-13-10-26-11-20-13/h4,7-8,10-12H,2-3,5-6,9H2,1H3,(H2,18,21,22)
• InChIKey: SEIOKGHISGVURC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.355608
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.26666445
• LogD (pH = 7.4): 1.7553056
• Log P: 2.0015938
• 摩尔折射率: 102.2747 cm^3
• 极化性: 37.329903 Å^3
• 极化表面积: 94.98 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.82
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5