[(2S,6S)-4-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 519397
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc(nc(n1)N)C(C)C)cccc3
• InChI: InChI=1S/C20H24N4O3/c1-12(2)15-7-16(23-19(21)22-15)18(26)24-8-14-13-5-3-4-6-17(13)27-11-20(14,9-24)10-25/h3-7,12,14,25H,8-11H2,1-2H3,(H2,21,22,23)/t14-,20-/m1/s1
• InChIKey: CWENYWRHQBLCNJ-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(2-amino-6-isopropylpyrimidine-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.947742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4047807
• LogD (pH = 7.4): 1.4052361
• Log P: 1.405242
• 摩尔折射率: 102.39 cm^3
• 极化性: 38.469864 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3