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

• ChemBase编号: 437481
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C17H24N4O2S2/c1-11-13-15(19-9-12-5-3-7-23-12)20-10-21-17(13)25-14(11)16(22)18-6-4-8-24-2/h10,12H,3-9H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: RACHYQQNIBGRQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5059679
• LogD (pH = 7.4): 2.5074418
• Log P: 2.5074606
• 摩尔折射率: 105.4147 cm^3
• 极化性: 39.431038 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.66
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7