[1-(5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]methanol

• ChemBase编号: 569808
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: c1(c(c2c(s1)ncnc2N(CCOc1ccc(cc1)C)C)C)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C24H30N4O3S/c1-16-7-9-19(10-8-16)31-13-12-27(3)22-20-17(2)21(32-23(20)26-15-25-22)24(30)28-11-5-4-6-18(28)14-29/h7-10,15,18,29H,4-6,11-14H2,1-3H3
• InChIKey: CFSLQUJBSFAXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]methanol
• 别名: {1-[(5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.093903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.315891
• LogD (pH = 7.4): 4.3170643
• Log P: 4.317079
• 摩尔折射率: 128.1521 cm^3
• 极化性: 48.31579 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.54
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7