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

• ChemBase编号: 466358
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)CC
• InChI: InChI=1S/C19H25N5O2S/c1-4-24(5-2)9-8-20-18(25)16-13(3)15-17(22-12-23-19(15)27-16)21-11-14-7-6-10-26-14/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,25)(H,21,22,23)
• InChIKey: ORZOYBWKXYBWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6013155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6251878
• LogD (pH = 7.4): 0.9495236
• Log P: 2.5976152
• 摩尔折射率: 109.8425 cm^3
• 极化性: 40.694748 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.84
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6