4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 473508
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2
• InChI: InChI=1S/C22H29N5O2S/c1-16-18-20(23-9-8-17-6-3-2-4-7-17)24-14-25-21(18)30-19(16)22(29)27-11-5-10-26(15-28)12-13-27/h6,14-15H,2-5,7-13H2,1H3,(H,23,24,25)
• InChIKey: YVWRNGOQHMMTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-[(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 19.03319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4633656
• LogD (pH = 7.4): 2.4648855
• Log P: 2.4649048
• 摩尔折射率: 122.1886 cm^3
• 极化性: 45.11435 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5