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

• ChemBase编号: 727254
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)CC1CC1
• InChI: InChI=1S/C21H25N5OS/c1-3-10-26(12-15-7-8-15)21(27)18-14(2)17-19(24-13-25-20(17)28-18)23-11-16-6-4-5-9-22-16/h4-6,9,13,15H,3,7-8,10-12H2,1-2H3,(H,23,24,25)
• InChIKey: BOFBIMFCZDHYIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.491701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5482614
• LogD (pH = 7.4): 3.552438
• Log P: 3.5524914
• 摩尔折射率: 113.3675 cm^3
• 极化性: 42.501965 Å^3
• 极化表面积: 71.01 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: 2.94
• LOG S: -5.0
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6