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

• ChemBase编号: 674567
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: N1(c2c3sccc3ncn2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncnc2c1scc2
• InChI: InChI=1S/C18H27N5OS/c1-2-21-4-6-22(7-5-21)9-14-10-23(11-15(14)12-24)18-17-16(3-8-25-17)19-13-20-18/h3,8,13-15,24H,2,4-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: BXCRYZPOQAMDJG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7678397
• LogD (pH = 7.4): -0.056159034
• Log P: 1.2722853
• 摩尔折射率: 103.102 cm^3
• 极化性: 40.16385 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.67
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5