4,6-dimethyl-2-[({5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 707324
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(=O)c2oc(cc2)CSc2nc(cc(n2)C)C)C(c2ncccc2)CCC1
• Canonical SMILES: Cc1cc(C)nc(n1)SCc1ccc(o1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H22N4O2S/c1-14-12-15(2)24-21(23-14)28-13-16-8-9-19(27-16)20(26)25-11-5-7-18(25)17-6-3-4-10-22-17/h3-4,6,8-10,12,18H,5,7,11,13H2,1-2H3
• InChIKey: PPULAADPGNRQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[({5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-[({5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• 别名: 4,6-dimethyl-2-{[(5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-2-furyl)methyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5502656
• LogD (pH = 7.4): 2.5682998
• Log P: 2.5685332
• 摩尔折射率: 109.786 cm^3
• 极化性: 41.62092 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.41
• LOG S: -6.36
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5