2-amino-4-({[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)quinazoline-6-carboxylic acid

• ChemBase编号: 386923
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NC[C@@H]1[C@H](CNC1)CO
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c16-15-19-12-2-1-8(14(22)23)3-11(12)13(20-15)18-6-9-4-17-5-10(9)7-21/h1-3,9-10,17,21H,4-7H2,(H,22,23)(H3,16,18,19,20)/t9-,10-/m1/s1
• InChIKey: QYKFKXILMYADSA-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-({[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-({[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)quinazoline-6-carboxylic acid
• 别名: 2-amino-4-({[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1000013
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -4.157911
• LogD (pH = 7.4): -2.9461775
• Log P: -2.812241
• 摩尔折射率: 87.7865 cm^3
• 极化性: 33.12747 Å^3
• 极化表面积: 133.39 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: 6
• 质子供体: 5
• Log P: -1.58
• LOG S: -0.17
• 极化表面积: 133.39 Å^2
• 可自由旋转的化学键: 5