N-(cyclopropylmethyl)-5-methyl-4-[(oxolan-2-ylmethyl)amino]-N-propylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 390539
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)CC1CC1
• InChI: InChI=1S/C20H28N4O2S/c1-3-8-24(11-14-6-7-14)20(25)17-13(2)16-18(22-12-23-19(16)27-17)21-10-15-5-4-9-26-15/h12,14-15H,3-11H2,1-2H3,(H,21,22,23)
• InChIKey: NBZVDMQEZAHAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.519094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3813372
• LogD (pH = 7.4): 3.3827894
• Log P: 3.382808
• 摩尔折射率: 109.6887 cm^3
• 极化性: 41.15383 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6