N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 640734
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C26H29N5O3S/c1-17-13-20(34-30-17)14-31(3)25(32)22-18(2)21-23(28-16-29-24(21)35-22)27-15-26(9-11-33-12-10-26)19-7-5-4-6-8-19/h4-8,13,16H,9-12,14-15H2,1-3H3,(H,27,28,29)
• InChIKey: BSVXXGLCDYOTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.60402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.376768
• LogD (pH = 7.4): 3.3782735
• Log P: 3.3782926
• 摩尔折射率: 138.5296 cm^3
• 极化性: 51.374226 Å^3
• 极化表面积: 93.38 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: 3.44
• LOG S: -5.28
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7