5,7-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 703611
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)C(=O)NC1CN(C3CCN(CC3)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C20H30N6O/c1-14-11-15(2)26-19(21-14)12-18(23-26)20(27)22-16-5-4-8-25(13-16)17-6-9-24(3)10-7-17/h11-12,16-17H,4-10,13H2,1-3H3,(H,22,27)
• InChIKey: PTMHDYYQYKUEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.016012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.606503
• LogD (pH = 7.4): -0.9804864
• Log P: 0.955086
• 摩尔折射率: 117.7993 cm^3
• 极化性: 40.611324 Å^3
• 极化表面积: 65.77 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 3