4-[(furan-2-ylmethyl)amino]-5-methyl-N-(2-phenylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 334268
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCC(c1ccccc1)C
• InChI: InChI=1S/C22H22N4O2S/c1-14(16-7-4-3-5-8-16)11-24-21(27)19-15(2)18-20(25-13-26-22(18)29-19)23-12-17-9-6-10-28-17/h3-10,13-14H,11-12H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: UOIHXHXZFDWNEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2420826
• LogD (pH = 7.4): 4.2434444
• Log P: 4.243462
• 摩尔折射率: 116.1654 cm^3
• 极化性: 43.22137 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -6.23
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7