4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-chlorophenyl)piperazin-2-one

• ChemBase编号: 391911
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C19H20ClN5O2/c20-12-4-3-5-13(10-12)25-9-8-24(11-16(25)26)18(27)17-14-6-1-2-7-15(14)22-19(21)23-17/h3-5,10H,1-2,6-9,11H2,(H2,21,22,23)
• InChIKey: HGUQRLWZOVPGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-chlorophenyl)piperazin-2-one
• IUPAC传统名: 4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-chlorophenyl)piperazin-2-one
• 别名: 4-[(2-amino-5,6,7,8-tetrahydro-4-quinazolinyl)carbonyl]-1-(3-chlorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.285789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.118149
• LogD (pH = 7.4): 2.1184752
• Log P: 2.1184795
• 摩尔折射率: 103.2405 cm^3
• 极化性: 38.36267 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.94
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 2