5-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 840228
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2CN(c3nc(nc4c3CCCC4)N)CCc2on1)C(=O)N(C)C
• Canonical SMILES: Nc1nc(N2CCc3c(C2)c(no3)C(=O)N(C)C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H22N6O2/c1-22(2)16(24)14-11-9-23(8-7-13(11)25-21-14)15-10-5-3-4-6-12(10)19-17(18)20-15/h3-9H2,1-2H3,(H2,18,19,20)
• InChIKey: AOOBVSXHXKKHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 17.687452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23569378
• LogD (pH = 7.4): 1.088748
• Log P: 1.4323165
• 摩尔折射率: 97.0211 cm^3
• 极化性: 34.191074 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.95
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 2