5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 469942
• 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(nc(n3)C)N3CCCC3)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C16H20N6O2/c1-10-17-13-9-22(16(24)12-8-14(23)20-19-12)7-4-11(13)15(18-10)21-5-2-3-6-21/h8H,2-7,9H2,1H3,(H2,19,20,23)
• InChIKey: DNUFLFPNANPARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-[(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.727142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35357124
• LogD (pH = 7.4): -0.88915694
• Log P: -0.295261
• 摩尔折射率: 101.5343 cm^3
• 极化性: 32.88363 Å^3
• 极化表面积: 90.46 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: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.38
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2