(4S,6R)-6-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 616689
• 分子式: C24H28N6OS
• 平均质量: 448.58372
• 单一同位素质量: 448.20453055
• SMILES: C1(=S)N[C@H](C(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C24H28N6OS/c1-16-14-20(29-24(32)27-16)23(31)26-15-21-28-19-12-6-5-11-18(19)22(30-21)25-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,16,20H,7,10,13-15H2,1H3,(H,26,31)(H,25,28,30)(H2,27,29,32)/t16-,20+/m1/s1
• InChIKey: OEKIVUIVODZYDN-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-6-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-6-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-6-methyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-2-thioxohexahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.012419
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.7357478
• LogD (pH = 7.4): 3.7469952
• Log P: 3.7471416
• 摩尔折射率: 132.1326 cm^3
• 极化性: 51.326656 Å^3
• 极化表面积: 90.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.52
• LOG S: -6.76
• 极化表面积: 90.97 Å^2
• 可自由旋转的化学键: 8