1-(2-{[1-(4-oxo-3,4-dihydroquinazolin-3-yl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 778435
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCCn1[nH]c(=O)ccc1=O)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H19N5O3/c1-12(18-8-9-22-16(24)7-6-15(23)20-22)10-21-11-19-14-5-3-2-4-13(14)17(21)25/h2-7,11-12,18H,8-10H2,1H3,(H,20,23)
• InChIKey: MDCWLTVXZVPFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(4-oxo-3,4-dihydroquinazolin-3-yl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{[1-(4-oxoquinazolin-3-yl)propan-2-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• 别名: 1-(2-{[1-methyl-2-(4-oxoquinazolin-3(4H)-yl)ethyl]amino}ethyl)-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.312697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8918376
• LogD (pH = 7.4): -1.1903381
• Log P: -0.27869
• 摩尔折射率: 94.5184 cm^3
• 极化性: 34.57453 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.69
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6