5-methyl-N-(pyridin-2-ylmethyl)-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 324280
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccn1)N1CCCC1
• InChI: InChI=1S/C18H19N5OS/c1-12-14-16(20-10-13-6-2-3-7-19-13)21-11-22-17(14)25-15(12)18(24)23-8-4-5-9-23/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,20,21,22)
• InChIKey: DPZCRLMHZHHUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(pyridin-2-ylmethyl)-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-N-(pyridin-2-ylmethyl)-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-N-(2-pyridinylmethyl)-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.491713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.294151
• LogD (pH = 7.4): 2.298328
• Log P: 2.2983813
• 摩尔折射率: 99.6939 cm^3
• 极化性: 36.986248 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.55
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4