(3R,4S)-4-(4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 606624
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H22N4O2S/c1-11-17-15(12-3-8-23-16(12)18-11)20-5-2-4-19(6-7-20)13-9-22-10-14(13)21/h3,8,13-14,21H,2,4-7,9-10H2,1H3/t13-,14-/m0/s1
• InChIKey: AERZOEJEOHPBGD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8511219
• LogD (pH = 7.4): 0.9791167
• Log P: 1.6339847
• 摩尔折射率: 91.0042 cm^3
• 极化性: 34.931942 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.25
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2