5-methyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 450947
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n12c(nc(cc1NCCCOC1CCN(CC1)C)C)ccn2
• Canonical SMILES: CN1CCC(CC1)OCCCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C16H25N5O/c1-13-12-16(21-15(19-13)4-8-18-21)17-7-3-11-22-14-5-9-20(2)10-6-14/h4,8,12,14,17H,3,5-7,9-11H2,1-2H3
• InChIKey: RPJMHBWIJVXQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-{3-[(1-methyl-4-piperidinyl)oxy]propyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8124971
• LogD (pH = 7.4): -1.2169356
• Log P: 0.38620228
• 摩尔折射率: 99.1722 cm^3
• 极化性: 33.35024 Å^3
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.91
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 6