4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 460362
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C23H27N5O2S/c1-17-19-21(24-10-5-9-18-7-3-2-4-8-18)25-15-26-22(19)31-20(17)23(30)28-12-6-11-27(16-29)13-14-28/h2-4,7-8,15-16H,5-6,9-14H2,1H3,(H,24,25,26)
• InChIKey: NAFJSDSNSPRSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 19.275953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8457403
• LogD (pH = 7.4): 2.8472695
• Log P: 2.847289
• 摩尔折射率: 124.8842 cm^3
• 极化性: 46.38601 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.49
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6