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

• ChemBase编号: 757924
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C18H21N5O2S/c1-12-14-16(19-10-13-4-3-9-25-13)20-11-21-17(14)26-15(12)18(24)23-7-5-22(2)6-8-23/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20,21)
• InChIKey: ZANNZWGONGEZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-furylmethyl)-5-methyl-6-[(4-methyl-1-piperazinyl)carbonyl]thieno[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): 1.1262604
• LogD (pH = 7.4): 1.9073032
• Log P: 1.9361506
• 摩尔折射率: 103.273 cm^3
• 极化性: 38.13893 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.07
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4