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

• ChemBase编号: 712358
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H22N6O/c1-11-9-14(21-20-11)17(24)23-8-5-13-15(10-23)18-12(2)19-16(13)22-6-3-4-7-22/h9H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: OARSRSVTNJUZDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1319864
• LogD (pH = 7.4): 1.303507
• Log P: 1.307756
• 摩尔折射率: 94.058 cm^3
• 极化性: 33.9 Å^3
• 极化表面积: 78.01 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: 1
• Log P: -0.58
• LOG S: -2.4
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2