2-(ethylsulfanyl)-5-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 817617
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: n1c(N2CCN(Cc3cnc(nc3)SCC)CC2)cccc1C(C)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1cccc(n1)C(C)C
• InChI: InChI=1S/C19H27N5S/c1-4-25-19-20-12-16(13-21-19)14-23-8-10-24(11-9-23)18-7-5-6-17(22-18)15(2)3/h5-7,12-13,15H,4,8-11,14H2,1-3H3
• InChIKey: CGSMJNPCDVQHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-({4-[6-(propan-2-yl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(ethylthio)-5-{[4-(6-isopropylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6010146
• LogD (pH = 7.4): 3.9896007
• Log P: 4.0410824
• 摩尔折射率: 107.2658 cm^3
• 极化性: 40.587395 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.4
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6