[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 481589
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3CCN(CCC3)C)ncnc1sc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H29N5OS/c1-14-8-17-18(20-13-21-19(17)26-14)24-10-15(16(11-24)12-25)9-23-5-3-4-22(2)6-7-23/h8,13,15-16,25H,3-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PJGWUIDKZYNADU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0835829
• LogD (pH = 7.4): -0.5839756
• Log P: 1.6029097
• 摩尔折射率: 108.5997 cm^3
• 极化性: 41.265125 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.61
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4