4,6-dimethyl-2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 472851
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: n1c(c2oc(cc2)CSc2nc(cc(n2)C)C)onc1C1COCC1
• Canonical SMILES: Cc1nc(SCc2ccc(o2)c2onc(n2)C2CCOC2)nc(c1)C
• InChI: InChI=1S/C17H18N4O3S/c1-10-7-11(2)19-17(18-10)25-9-13-3-4-14(23-13)16-20-15(21-24-16)12-5-6-22-8-12/h3-4,7,12H,5-6,8-9H2,1-2H3
• InChIKey: NBDQTIDTZYRIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine
• 别名: 4,6-dimethyl-2-[({5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-furyl}methyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4917977
• LogD (pH = 7.4): 2.4957492
• Log P: 2.4958
• 摩尔折射率: 106.0322 cm^3
• 极化性: 36.146927 Å^3
• 极化表面积: 87.07 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: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.53
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5