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

• ChemBase编号: 457893
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2
• InChI: InChI=1S/C23H29N5O2S/c1-16-19-21(24-10-13-28-11-4-3-5-12-28)26-15-27-23(19)31-20(16)22(29)25-14-17-6-8-18(30-2)9-7-17/h6-9,15H,3-5,10-14H2,1-2H3,(H,25,29)(H,24,26,27)
• InChIKey: XLFCANDQNDVASN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5135359
• LogD (pH = 7.4): 2.2290444
• Log P: 3.5164475
• 摩尔折射率: 126.5596 cm^3
• 极化性: 47.44445 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 4.59
• LOG S: -5.02
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7