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

• ChemBase编号: 741895
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H29N5O2S/c1-19-22-24(29-14-10-21-9-5-6-13-28-21)31-18-32-26(22)35-23(19)25(33)30-17-27(11-15-34-16-12-27)20-7-3-2-4-8-20/h2-9,13,18H,10-12,14-17H2,1H3,(H,30,33)(H,29,31,32)
• InChIKey: NOSKUHBKQFMSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(4-phenyloxan-4-yl)methyl]-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(4-phenyloxan-4-yl)methyl]-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5904095
• LogD (pH = 7.4): 3.8351932
• Log P: 3.839512
• 摩尔折射率: 139.7422 cm^3
• 极化性: 52.71087 Å^3
• 极化表面积: 89.03 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: 3.68
• LOG S: -6.83
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 8