[(3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 464020
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: N1(C(=O)c2nc(nc3c2CCCC3)N)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C20H34N6O2/c1-24(2)8-9-25(3)10-14-11-26(12-15(14)13-27)19(28)18-16-6-4-5-7-17(16)22-20(21)23-18/h14-15,27H,4-13H2,1-3H3,(H2,21,22,23)/t14-,15-/m1/s1
• InChIKey: SSBUDHORRNKZJH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.403733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6951878
• LogD (pH = 7.4): -2.079037
• Log P: -0.01750116
• 摩尔折射率: 112.8168 cm^3
• 极化性: 42.21663 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.37
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7