1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}imidazolidin-2-one

• ChemBase编号: 428142
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1c(c2c(nc1N)CCCC2)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C13H20N6O/c14-12-17-10-4-2-1-3-9(10)11(18-12)15-5-7-19-8-6-16-13(19)20/h1-8H2,(H,16,20)(H3,14,15,17,18)
• InChIKey: VFECBNSHKJGJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}imidazolidin-2-one
• 别名: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.592323
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4731497
• LogD (pH = 7.4): -0.17243643
• Log P: 0.2571458
• 摩尔折射率: 78.8291 cm^3
• 极化性: 28.167017 Å^3
• 极化表面积: 96.17 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: 3
• 质子供体: 3
• Log P: 1.71
• LOG S: -1.74
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4