4-[(furan-2-ylmethyl)amino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 524411
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)N(Cc1ccon1)C
• InChI: InChI=1S/C18H17N5O3S/c1-11-14-16(19-8-13-4-3-6-25-13)20-10-21-17(14)27-15(11)18(24)23(2)9-12-5-7-26-22-12/h3-7,10H,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: DKJOSPFQLWGJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-N-(3-isoxazolylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.227882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2581635
• LogD (pH = 7.4): 2.2595043
• Log P: 2.2595215
• 摩尔折射率: 102.7553 cm^3
• 极化性: 37.44988 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.93
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6