2-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase编号: 578749
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C19H23N5S/c1-14(2)18-20-8-7-15(21-18)13-23-9-11-24(12-10-23)19-22-16-5-3-4-6-17(16)25-19/h3-8,14H,9-13H2,1-2H3
• InChIKey: QIDMPJFCAFYTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-{4-[(2-isopropylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[(2-isopropyl-4-pyrimidinyl)methyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.880688
• LogD (pH = 7.4): 4.422013
• Log P: 4.4359584
• 摩尔折射率: 101.6612 cm^3
• 极化性: 40.010643 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.99
• LOG S: -2.47
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4