N-[2-(3-methoxyphenyl)ethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 555904
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C26H33N5O3S/c1-18-22-24(27-9-6-19-4-3-5-21(16-19)33-2)28-17-29-25(22)35-23(18)26(32)31-10-7-20(8-11-31)30-12-14-34-15-13-30/h3-5,16-17,20H,6-15H2,1-2H3,(H,27,28,29)
• InChIKey: XKVQCOQMQDCMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(3-methoxyphenyl)ethyl]-5-methyl-6-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.01125
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1348512
• LogD (pH = 7.4): 2.6985085
• Log P: 2.96808
• 摩尔折射率: 140.5758 cm^3
• 极化性: 52.86817 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.84
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6