(3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 748620
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: N1(c2c3sccc3ncn2)C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H22N6OS/c26-16-12-25(19-18-14(4-10-27-18)21-13-22-19)11-15(16)23-6-8-24(9-7-23)17-3-1-2-5-20-17/h1-5,10,13,15-16,26H,6-9,11-12H2/t15-,16-/m0/s1
• InChIKey: MAXHXHUIMVCZIY-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-thieno[3,2-d]pyrimidin-4-yl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.167958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5993938
• LogD (pH = 7.4): 2.2170172
• Log P: 2.4056885
• 摩尔折射率: 106.8205 cm^3
• 极化性: 41.109257 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.67
• LOG S: -2.41
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3