N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 631599
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccccn1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)17-10-14(27-25-17)12-26(3)20-15-7-9-21-11-18(15)23-19(24-20)16-6-4-5-8-22-16/h4-6,8,10,13,21H,7,9,11-12H2,1-3H3
• InChIKey: XIZOVROIYTZPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0199693
• LogD (pH = 7.4): 2.7746122
• Log P: 3.5462453
• 摩尔折射率: 116.107 cm^3
• 极化性: 40.001816 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.23
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5