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

• ChemBase编号: 644758
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C21H28N4OS/c1-6-7-22-17-15-13(2)16(27-18(15)24-12-23-17)19(26)25-11-21(5)9-14(25)8-20(3,4)10-21/h6,12,14H,1,7-11H2,2-5H3,(H,22,23,24)
• InChIKey: AVZIPIJAGGFRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: N-allyl-5-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: 17.972824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2453375
• LogD (pH = 7.4): 4.246752
• Log P: 4.24677
• 摩尔折射率: 111.9571 cm^3
• 极化性: 42.043465 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4