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

• ChemBase编号: 540506
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1oc(cc1)C)C)C(=O)NCC1(COC1)C
• Canonical SMILES: Cc1ccc(o1)CNc1ncnc2c1c(C)c(s2)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C19H22N4O3S/c1-11-4-5-13(26-11)6-20-16-14-12(2)15(27-18(14)23-10-22-16)17(24)21-7-19(3)8-25-9-19/h4-5,10H,6-9H2,1-3H3,(H,21,24)(H,20,22,23)
• InChIKey: HTWGOCLDTHXJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}-N-[(3-methyloxetan-3-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{[(5-methylfuran-2-yl)methyl]amino}-N-[(3-methyloxetan-3-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-{[(5-methyl-2-furyl)methyl]amino}-N-[(3-methyl-3-oxetanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.608921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2860024
• LogD (pH = 7.4): 2.287364
• Log P: 2.2873814
• 摩尔折射率: 105.6575 cm^3
• 极化性: 39.092068 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.26
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6