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

• ChemBase编号: 717777
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C25H30N4O3S/c1-17-20-22(27-15-25(9-12-31-13-10-25)18-6-3-2-4-7-18)28-16-29-24(20)33-21(17)23(30)26-14-19-8-5-11-32-19/h2-4,6-7,16,19H,5,8-15H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: MIKGKUHPSJSMAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.594505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4312727
• LogD (pH = 7.4): 3.4327962
• Log P: 3.4328158
• 摩尔折射率: 131.364 cm^3
• 极化性: 49.515522 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 3.72
• LOG S: -5.33
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7