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

• ChemBase编号: 397060
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C22H24N4O2S/c1-14-18-20(25-17-8-4-6-15-5-2-3-7-16(15)17)23-13-24-21(18)29-19(14)22(27)26-9-11-28-12-10-26/h2-3,5,7,13,17H,4,6,8-12H2,1H3,(H,23,24,25)
• InChIKey: KPZMBHXXQKOCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.738062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.797741
• LogD (pH = 7.4): 3.7990599
• Log P: 3.7990768
• 摩尔折射率: 116.0883 cm^3
• 极化性: 43.29139 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.21
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3