5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[3-(propan-2-yloxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 388951
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C
• InChI: InChI=1S/C19H28N4O3S/c1-12(2)25-9-5-7-20-18(24)16-13(3)15-17(22-11-23-19(15)27-16)21-10-14-6-4-8-26-14/h11-12,14H,4-10H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: UUPIUVQRXCIQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-[3-(propan-2-yloxy)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-isopropoxypropyl)-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-isopropoxypropyl)-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2840989
• LogD (pH = 7.4): 2.2855725
• Log P: 2.2855914
• 摩尔折射率: 108.6537 cm^3
• 极化性: 40.754803 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -5.59
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8