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

• ChemBase编号: 860145
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: N1(C(=O)c2nc(nc3c2CCCC3)N)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C20H32N6O2/c1-24-6-8-25(9-7-24)10-14-11-26(12-15(14)13-27)19(28)18-16-4-2-3-5-17(16)22-20(21)23-18/h14-15,27H,2-13H2,1H3,(H2,21,22,23)/t14-,15-/m1/s1
• InChIKey: HLHSYBQYKDRVQJ-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-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.403732
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0472188
• LogD (pH = 7.4): -1.2908176
• Log P: -0.1890261
• 摩尔折射率: 110.8478 cm^3
• 极化性: 41.494556 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.57
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4