1-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 859140
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(nc(cc1C)C)C1CN(c2c3c(nc(cc3C)C)ncn2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N6/c1-11-7-12(2)21-17-16(11)18(20-10-19-17)23-6-5-15(9-23)24-14(4)8-13(3)22-24/h7-8,10,15H,5-6,9H2,1-4H3
• InChIKey: BDZPJANFCBMNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3774831
• LogD (pH = 7.4): 2.3882635
• Log P: 2.388402
• 摩尔折射率: 107.8914 cm^3
• 极化性: 35.631065 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.69
• LOG S: -2.99
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2