N,5-dimethyl-4-{[(5-methylfuran-2-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 453000
• 分子式: C19H19N5O2S2
• 平均质量: 413.51646
• 单一同位素质量: 413.09801687
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: Cc1ccc(o1)CNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C19H19N5O2S2/c1-11-4-5-13(26-11)8-21-17-15-12(2)16(28-18(15)23-10-22-17)19(25)24(3)9-14-20-6-7-27-14/h4-7,10H,8-9H2,1-3H3,(H,21,22,23)
• InChIKey: ZUQWCMBACRXTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-{[(5-methylfuran-2-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-4-{[(5-methylfuran-2-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-4-{[(5-methyl-2-furyl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.227133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7434735
• LogD (pH = 7.4): 2.7450051
• Log P: 2.7450247
• 摩尔折射率: 111.5206 cm^3
• 极化性: 40.991634 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.18
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6