5-methyl-N-[(6-methylpyridin-2-yl)methyl]-6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 596001
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C25H31N5OS/c1-15-7-6-8-17(29-15)11-26-21-19-16(2)20(32-22(19)28-14-27-21)23(31)30-13-25(5)10-18(30)9-24(3,4)12-25/h6-8,14,18H,9-13H2,1-5H3,(H,26,27,28)
• InChIKey: BHSWWKMTYCMATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(6-methylpyridin-2-yl)methyl]-6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-N-[(6-methylpyridin-2-yl)methyl]-6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.490833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2191067
• LogD (pH = 7.4): 4.2349577
• Log P: 4.2351627
• 摩尔折射率: 129.3194 cm^3
• 极化性: 49.060303 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: 4.48
• LOG S: -6.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4