4-[7-(3-methyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 546916
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C16H20N6O2/c1-11-8-13(20-19-11)16(23)22-3-2-12-14(9-22)17-10-18-15(12)21-4-6-24-7-5-21/h8,10H,2-7,9H2,1H3,(H,19,20)
• InChIKey: NDJXAQFKKOGOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-methyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(5-methyl-2H-pyrazole-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.8408575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.016115535
• LogD (pH = 7.4): 0.031367216
• Log P: 0.03311762
• 摩尔折射率: 90.9671 cm^3
• 极化性: 32.866398 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.92
• LOG S: -1.26
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2