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

• ChemBase编号: 452858
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C18H22N4O2S/c1-11(2)6-7-19-17(23)15-12(3)14-16(21-10-22-18(14)25-15)20-9-13-5-4-8-24-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: SECXBHZEKLEWQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4748936
• LogD (pH = 7.4): 3.4762557
• Log P: 3.476273
• 摩尔折射率: 100.7484 cm^3
• 极化性: 37.32929 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: 3.88
• LOG S: -5.42
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6