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

• ChemBase编号: 422716
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc(o1)C
• InChI: InChI=1S/C19H23N5O2S/c1-12-4-5-14(26-12)10-20-17-15-13(2)16(27-18(15)22-11-21-17)19(25)24-8-6-23(3)7-9-24/h4-5,11H,6-10H2,1-3H3,(H,20,21,22)
• InChIKey: HNMRHPRMQLCLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-N-[(5-methyl-2-furyl)methyl]-6-[(4-methyl-1-piperazinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.227182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3258218
• LogD (pH = 7.4): 2.1068647
• Log P: 2.135712
• 摩尔折射率: 108.4227 cm^3
• 极化性: 39.899956 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: 2.81
• LOG S: -3.8
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4