N-(furan-2-ylmethyl)-5-methyl-6-[4-(propan-2-yl)piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 498100
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C20H25N5O2S/c1-13(2)24-6-8-25(9-7-24)20(26)17-14(3)16-18(22-12-23-19(16)28-17)21-11-15-5-4-10-27-15/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,21,22,23)
• InChIKey: VLPCYYZTNWZORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-methyl-6-[4-(propan-2-yl)piperazine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-6-(4-isopropylpiperazine-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-furylmethyl)-6-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.227901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.453114
• LogD (pH = 7.4): 2.6248062
• Log P: 2.7095335
• 摩尔折射率: 112.4404 cm^3
• 极化性: 41.810074 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.73
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4