1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 435002
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(N3CC(Cn4cncc4)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H22N6/c1-13-8-14(2)22-17-16(13)18(21-11-20-17)24-6-3-4-15(10-24)9-23-7-5-19-12-23/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3
• InChIKey: IQDZZCQPMKFQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-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): 1.755994
• LogD (pH = 7.4): 2.2284493
• Log P: 2.2969337
• 摩尔折射率: 96.6829 cm^3
• 极化性: 35.796963 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.57
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3