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

• ChemBase编号: 391382
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c2c(nc(n1)C)scc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H29N5OS/c1-14-20-18(17-4-9-26-19(17)21-14)24-11-15(16(12-24)13-25)10-23-6-3-5-22(2)7-8-23/h4,9,15-16,25H,3,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SIMRMOJAZQWCAC-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-{2-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-{2-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-(2-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): -2.282171
• LogD (pH = 7.4): -0.5934804
• Log P: 1.6042664
• 摩尔折射率: 108.1678 cm^3
• 极化性: 41.269028 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: 0.62
• LOG S: -1.46
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4