4-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 536081
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(n(nnn1)CCOC)C1CN(c2nc(nc3c2CCCC3)N)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C16H24N8O2/c1-25-8-7-24-15(20-21-22-24)13-10-23(6-9-26-13)14-11-4-2-3-5-12(11)18-16(17)19-14/h13H,2-10H2,1H3,(H2,17,18,19)
• InChIKey: JYNJSYKPAXHXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.68721
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.61437994
• LogD (pH = 7.4): 0.7103646
• Log P: 1.0518528
• 摩尔折射率: 110.4487 cm^3
• 极化性: 35.530598 Å^3
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.11
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 5