2-{4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 669106
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(N2CC(CN(CC(=O)O)CC2)O)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: OC1CN(CCN(C1)c1nc(nc2c1CCCC2)N(C)C)CC(=O)O
• InChI: InChI=1S/C17H27N5O3/c1-20(2)17-18-14-6-4-3-5-13(14)16(19-17)22-8-7-21(11-15(24)25)9-12(23)10-22/h12,23H,3-11H2,1-2H3,(H,24,25)
• InChIKey: ZICGOBGYIXAYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
• 别名: {4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.91500235
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.6088293
• LogD (pH = 7.4): -1.3294212
• Log P: -1.245597
• 摩尔折射率: 96.9946 cm^3
• 极化性: 35.855206 Å^3
• 极化表面积: 93.03 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: 2.22
• LOG S: -5.71
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4