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

• ChemBase编号: 576657
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C22H24N4OS/c1-14-18-20(25-17-10-6-8-15-7-2-3-9-16(15)17)23-13-24-21(18)28-19(14)22(27)26-11-4-5-12-26/h2-3,7,9,13,17H,4-6,8,10-12H2,1H3,(H,23,24,25)
• InChIKey: FTJBIOTWPAXJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.738256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4220366
• LogD (pH = 7.4): 4.423358
• Log P: 4.4233747
• 摩尔折射率: 114.5548 cm^3
• 极化性: 42.589523 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.78
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3