2-(furan-2-yl)-5-{1-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 447988
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(c2cnc(nc2)c2occc2)ncc1)[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1n1ccnc1c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H24N6O2/c1-24-6-8-25(9-7-24)16-13-27-14-17(16)26-5-4-21-20(26)15-11-22-19(23-12-15)18-3-2-10-28-18/h2-5,10-12,16-17H,6-9,13-14H2,1H3/t16-,17-/m0/s1
• InChIKey: BKIVRSJQQQGPSK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{1-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{1-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]imidazol-2-yl}pyrimidine
• 别名: 2-(2-furyl)-5-{1-[(3R*,4R*)-4-(4-methylpiperazin-1-yl)tetrahydrofuran-3-yl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4928
• LogD (pH = 7.4): 0.560495
• Log P: 1.2417003
• 摩尔折射率: 125.9615 cm^3
• 极化性: 41.564938 Å^3
• 极化表面积: 72.45 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: 7
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.5
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 4