2-(6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)ethan-1-amine

• ChemBase编号: 342184
• 分子式: C15H22N6S
• 平均质量: 318.44038
• 单一同位素质量: 318.16266573
• SMILES: n1c(csc1C)CN1CCN(c2cc(ncn2)CCN)CC1
• Canonical SMILES: NCCc1ncnc(c1)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C15H22N6S/c1-12-19-14(10-22-12)9-20-4-6-21(7-5-20)15-8-13(2-3-16)17-11-18-15/h8,10-11H,2-7,9,16H2,1H3
• InChIKey: OWOIUUHMVZMYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)ethan-1-amine
• IUPAC传统名: 2-(6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)ethanamine
• 别名: 2-(6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9865215
• LogD (pH = 7.4): -1.492565
• Log P: 0.631412
• 摩尔折射率: 89.9046 cm^3
• 极化性: 33.94434 Å^3
• 极化表面积: 71.17 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: -0.26
• LOG S: -0.29
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5