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

• ChemBase编号: 515167
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2
• InChI: InChI=1S/C19H27N5O3S/c1-13-15-17(20-4-6-23-7-9-27-10-8-23)21-12-22-18(15)28-16(13)19(26)24-5-2-3-14(25)11-24/h12,14,25H,2-11H2,1H3,(H,20,21,22)
• InChIKey: NQERPXBVSXTPEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866713
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.14333118
• LogD (pH = 7.4): 0.8305613
• Log P: 0.8799178
• 摩尔折射率: 110.8165 cm^3
• 极化性: 41.496376 Å^3
• 极化表面积: 90.82 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.63
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5