[(2S,6S)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 684612
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cnc(nc1)NCCC)CO
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-7-21-19-22-8-15(9-23-19)10-24-11-17-16-5-3-4-6-18(16)26-14-20(17,12-24)13-25/h3-6,8-9,17,25H,2,7,10-14H2,1H3,(H,21,22,23)/t17-,20-/m1/s1
• InChIKey: RLPWNJLVKXXEQC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.92585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.97406137
• LogD (pH = 7.4): 0.7871467
• Log P: 1.4689381
• 摩尔折射率: 103.406 cm^3
• 极化性: 38.97074 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.36
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6