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

• ChemBase编号: 565350
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1cccs1)NC1CCCC1
• InChI: InChI=1S/C18H20N4OS2/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/h4,7-8,10,12H,2-3,5-6,9H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: NPKRNMVPVODKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.733745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0712795
• LogD (pH = 7.4): 4.072674
• Log P: 4.0726914
• 摩尔折射率: 103.2384 cm^3
• 极化性: 38.39199 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -5.99
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5