4-[(furan-2-ylmethyl)amino]-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 425072
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C16H16N4O2S/c1-3-6-17-15(21)13-10(2)12-14(19-9-20-16(12)23-13)18-8-11-5-4-7-22-11/h3-5,7,9H,1,6,8H2,2H3,(H,17,21)(H,18,19,20)
• InChIKey: LNCLXLUMQAVRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-allyl-4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.621828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.595228
• LogD (pH = 7.4): 2.5965874
• Log P: 2.5966048
• 摩尔折射率: 91.4889 cm^3
• 极化性: 33.413147 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: 2.67
• LOG S: -4.45
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6