N-[2-(2-chlorophenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 602439
• 分子式: C21H23ClN4O2S
• 平均质量: 430.95092
• 单一同位素质量: 430.12302468
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O2S/c1-13-17-19(24-11-15-6-4-10-28-15)25-12-26-21(17)29-18(13)20(27)23-9-8-14-5-2-3-7-16(14)22/h2-3,5,7,12,15H,4,6,8-11H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: VBDWGOUCSKHWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1149106
• LogD (pH = 7.4): 4.1163845
• Log P: 4.116403
• 摩尔折射率: 117.7498 cm^3
• 极化性: 44.148052 Å^3
• 极化表面积: 76.14 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: 4.54
• LOG S: -6.66
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7