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

• ChemBase编号: 846512
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCC1(CCOCC1)c1ccccc1)ncn2)CC
• InChI: InChI=1S/C24H30N4O2S/c1-4-28(5-2)23(29)20-17(3)19-21(26-16-27-22(19)31-20)25-15-24(11-13-30-14-12-24)18-9-7-6-8-10-18/h6-10,16H,4-5,11-15H2,1-3H3,(H,25,26,27)
• InChIKey: AWLVZHYZUZVHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-5-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: 18.604225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9499962
• LogD (pH = 7.4): 3.9514995
• Log P: 3.9515188
• 摩尔折射率: 127.5032 cm^3
• 极化性: 47.69738 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5