N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 521478
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(N)nc2c1CCNC2)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)5-11-6-10(21-22-11)7-18-14-12-3-4-17-8-13(12)19-15(16)20-14/h6,9,17H,3-5,7-8H2,1-2H3,(H3,16,18,19,20)
• InChIKey: KOGOWHAGNYWMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(5-isobutylisoxazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.25675
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0723857
• LogD (pH = 7.4): 0.6552509
• Log P: 1.2707022
• 摩尔折射率: 88.2671 cm^3
• 极化性: 31.779016 Å^3
• 极化表面积: 101.89 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: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -1.34
• 极化表面积: 101.89 Å^2
• 可自由旋转的化学键: 5