N,N-diethyl-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 675456
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)CC
• InChI: InChI=1S/C17H20N4O2S/c1-4-21(5-2)17(22)14-11(3)13-15(19-10-20-16(13)24-14)18-9-12-7-6-8-23-12/h6-8,10H,4-5,9H2,1-3H3,(H,18,19,20)
• InChIKey: KCQDBQCZOXRFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.228025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8012872
• LogD (pH = 7.4): 2.8026297
• Log P: 2.8026469
• 摩尔折射率: 96.7201 cm^3
• 极化性: 35.49387 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.86
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4