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

• ChemBase编号: 760252
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: n1c(N2CCC(c3n(Cc4ncsc4)ccn3)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H19N7S/c17-14-1-4-19-16(21-14)22-6-2-12(3-7-22)15-18-5-8-23(15)9-13-10-24-11-20-13/h1,4-5,8,10-12H,2-3,6-7,9H2,(H2,17,19,21)
• InChIKey: URZMMAKKXPGUIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6433831
• LogD (pH = 7.4): 1.2509516
• Log P: 1.5648077
• 摩尔折射率: 95.498 cm^3
• 极化性: 34.78514 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: 1.29
• LOG S: -2.79
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4