N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 594174
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2noc(c2)C2CC2)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C20H25N5OS/c1-12-13(2)27-20-18(12)19(22-11-23-20)25-7-5-15(6-8-25)21-10-16-9-17(26-24-16)14-3-4-14/h9,11,14-15,21H,3-8,10H2,1-2H3
• InChIKey: WTFQMSGNRVSXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1527956
• LogD (pH = 7.4): 2.8927112
• Log P: 3.592585
• 摩尔折射率: 108.8865 cm^3
• 极化性: 40.85538 Å^3
• 极化表面积: 67.08 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: 2.88
• LOG S: -3.45
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5