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

• ChemBase编号: 506273
• 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)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C17H20N4O2S/c1-10(2)7-19-16(22)14-11(3)13-15(20-9-21-17(13)24-14)18-8-12-5-4-6-23-12/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)(H,18,20,21)
• InChIKey: VERNBGUHYNOELW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1082788
• LogD (pH = 7.4): 3.1096406
• Log P: 3.109658
• 摩尔折射率: 96.0704 cm^3
• 极化性: 35.493835 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 3.35
• LOG S: -4.89
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5