5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-3-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 760766
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)Cc1cscc1
• InChI: InChI=1S/C21H21N5OS2/c1-13(9-15-6-8-28-11-15)26-20(27)18-14(2)17-19(24-12-25-21(17)29-18)23-10-16-5-3-4-7-22-16/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: BVBNGRSZRHTPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-3-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-3-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[1-methyl-2-(3-thienyl)ethyl]-4-[(2-pyridinylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.728008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.87481
• LogD (pH = 7.4): 3.8790054
• Log P: 3.879059
• 摩尔折射率: 118.1484 cm^3
• 极化性: 44.11893 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.28
• LOG S: -6.08
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7