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

• ChemBase编号: 585551
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1CCCO1)NC1CCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-11-14-16(19-9-13-7-4-8-24-13)20-10-21-18(14)25-15(11)17(23)22-12-5-2-3-6-12/h10,12-13H,2-9H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: JGQIBRQMNZXIDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.736358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.852436
• LogD (pH = 7.4): 2.853907
• Log P: 2.853926
• 摩尔折射率: 99.9906 cm^3
• 极化性: 37.481796 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.36
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5