5-methyl-N,N-bis(prop-2-en-1-yl)-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 362649
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)CC=C
• InChI: InChI=1S/C21H23N5OS/c1-4-12-26(13-5-2)21(27)18-15(3)17-19(24-14-25-20(17)28-18)23-11-9-16-8-6-7-10-22-16/h4-8,10,14H,1-2,9,11-13H2,3H3,(H,23,24,25)
• InChIKey: QEGQZIQLFDNLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N,N-bis(prop-2-en-1-yl)-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N,N-bis(prop-2-en-1-yl)-4-{[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diallyl-5-methyl-4-{[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.909214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.343022
• LogD (pH = 7.4): 3.5877776
• Log P: 3.592096
• 摩尔折射率: 115.1777 cm^3
• 极化性: 42.669743 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.07
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 9