5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 619097
• 分子式: C21H27N5OS2
• 平均质量: 429.60198
• 单一同位素质量: 429.16570251
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)NCCc1cccs1
• InChI: InChI=1S/C21H27N5OS2/c1-15-17-19(22-9-12-26-10-3-2-4-11-26)24-14-25-21(17)29-18(15)20(27)23-8-7-16-6-5-13-28-16/h5-6,13-14H,2-4,7-12H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: SCRPDHFUUFEJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-{[2-(1-piperidinyl)ethyl]amino}-N-[2-(2-thienyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87267953
• LogD (pH = 7.4): 2.588164
• Log P: 3.8756614
• 摩尔折射率: 121.8517 cm^3
• 极化性: 45.431572 Å^3
• 极化表面积: 70.15 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: 4.45
• LOG S: -5.58
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8