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

• ChemBase编号: 322372
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1cccnc1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)17-9-15(27-25-17)12-26(3)20-16-6-8-22-11-18(16)23-19(24-20)14-5-4-7-21-10-14/h4-5,7,9-10,13,22H,6,8,11-12H2,1-3H3
• InChIKey: YNHBFWMHSZVSPO-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-3-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-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-2-pyridin-3-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): 0.6079483
• LogD (pH = 7.4): 2.3713188
• Log P: 3.1591322
• 摩尔折射率: 116.479 cm^3
• 极化性: 39.995247 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: 1.63
• LOG S: -2.24
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5