7,7-dimethyl-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 790125
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(c2c(onc2C)ncn1)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: Cc1noc2c1c(ncn2)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H25N7O2/c1-12-16-17(22-11-23-18(16)29-26-12)24-14-8-20(2,3)9-15-13(14)10-21-19(25-15)27-4-6-28-7-5-27/h10-11,14H,4-9H2,1-3H3,(H,22,23,24)
• InChIKey: VVMLFEYXIJHONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-N-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine

理论计算性质

JChem

• Acid pKa: 15.3597145
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.8091584
• LogD (pH = 7.4): 1.8181783
• Log P: 1.8182939
• 摩尔折射率: 111.0511 cm^3
• 极化性: 40.838043 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.18
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 3