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

• ChemBase编号: 855882
• 分子式: C20H25ClN6OS
• 平均质量: 432.9701
• 单一同位素质量: 432.14990813
• SMILES: c1(c2c(nc(n1)CNC(=O)[C@H]1NC(=S)N[C@@H](C1)C)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C20H25ClN6OS/c1-11-8-16(26-20(29)23-11)19(28)22-10-17-25-15-7-6-12(21)9-14(15)18(27-17)24-13-4-2-3-5-13/h6-7,9,11,13,16H,2-5,8,10H2,1H3,(H,22,28)(H2,23,26,29)(H,24,25,27)/t11-,16+/m1/s1
• InChIKey: PEOKXSYOKCAYEW-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451358
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.165911
• LogD (pH = 7.4): 3.1671925
• Log P: 3.1672122
• 摩尔折射率: 119.382 cm^3
• 极化性: 46.60407 Å^3
• 极化表面积: 90.97 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: 3
• 质子供体: 4
• Log P: 3.27
• LOG S: -6.3
• 极化表面积: 90.97 Å^2
• 可自由旋转的化学键: 5