(3S,4R)-N,N-dimethyl-4-propyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 444551
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: N1(c2c3sccc3ncn2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1ncnc2c1scc2
• InChI: InChI=1S/C15H22N4S/c1-4-5-11-8-19(9-13(11)18(2)3)15-14-12(6-7-20-14)16-10-17-15/h6-7,10-11,13H,4-5,8-9H2,1-3H3/t11-,13-/m1/s1
• InChIKey: GPDNWGODAYVXSM-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-thieno[3,2-d]pyrimidin-4-yl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.032389857
• LogD (pH = 7.4): 1.4911222
• Log P: 3.3494194
• 摩尔折射率: 84.6366 cm^3
• 极化性: 33.22809 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.22
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4