N-(furan-2-ylmethyl)-N,5-dimethyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 563017
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)Cc1ccco1
• InChI: InChI=1S/C20H25N5O3S/c1-14-16-18(21-5-6-25-7-10-27-11-8-25)22-13-23-19(16)29-17(14)20(26)24(2)12-15-4-3-9-28-15/h3-4,9,13H,5-8,10-12H2,1-2H3,(H,21,22,23)
• InChIKey: GVHQKWBYTXIVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,5-dimethyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,5-dimethyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-furylmethyl)-N,5-dimethyl-4-{[2-(4-morpholinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.401068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86594117
• LogD (pH = 7.4): 1.8398203
• Log P: 1.889175
• 摩尔折射率: 114.3165 cm^3
• 极化性: 42.528164 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.59
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7