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

• ChemBase编号: 591224
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(nc(nc2c1CCNC2)C)NCc1cc(no1)c1c(Cl)cccc1
• Canonical SMILES: Cc1nc(NCc2onc(c2)c2ccccc2Cl)c2c(n1)CNCC2
• InChI: InChI=1S/C18H18ClN5O/c1-11-22-17-10-20-7-6-14(17)18(23-11)21-9-12-8-16(24-25-12)13-4-2-3-5-15(13)19/h2-5,8,20H,6-7,9-10H2,1H3,(H,21,22,23)
• InChIKey: OHJGPTNGOOBOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.68508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78617674
• LogD (pH = 7.4): 2.5234525
• Log P: 3.1256645
• 摩尔折射率: 99.3905 cm^3
• 极化性: 37.926193 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.06
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4