2-amino-4-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]quinazoline-6-carboxylic acid

• ChemBase编号: 531691
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(N2C[C@H](N3CCN(CC3)C)[C@H](C2)O)c2c(nc(n1)N)ccc(c2)C(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C18H24N6O3/c1-22-4-6-23(7-5-22)14-9-24(10-15(14)25)16-12-8-11(17(26)27)2-3-13(12)20-18(19)21-16/h2-3,8,14-15,25H,4-7,9-10H2,1H3,(H,26,27)(H2,19,20,21)/t14-,15-/m0/s1
• InChIKey: ZKQAAQNELDZQET-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]quinazoline-6-carboxylic acid
• 别名: 2-amino-4-[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1444724
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.0410287
• LogD (pH = 7.4): -2.0217898
• Log P: -2.0784457
• 摩尔折射率: 103.1781 cm^3
• 极化性: 39.445427 Å^3
• 极化表面积: 119.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -2.27
• LOG S: 0.03
• 极化表面积: 119.05 Å^2
• 可自由旋转的化学键: 3