(2S,4R)-4-amino-N-ethyl-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 637476
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: N1(c2c3scc(c3ncn2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1c1ncnc2c1scc2C)N
• InChI: InChI=1S/C14H19N5OS/c1-3-16-14(20)10-4-9(15)5-19(10)13-12-11(17-7-18-13)8(2)6-21-12/h6-7,9-10H,3-5,15H2,1-2H3,(H,16,20)/t9-,10+/m1/s1
• InChIKey: DZPFAFKJRBVTMH-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.284511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8591669
• LogD (pH = 7.4): -1.0044036
• Log P: 1.1422324
• 摩尔折射率: 83.2875 cm^3
• 极化性: 32.510975 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.99
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3