N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 500112
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(CC1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)CN(c1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C19H31N5O/c1-15(2)17-12-19(24-18(21-17)7-8-20-24)22(3)13-16-6-5-9-23(14-16)10-11-25-4/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3
• InChIKey: GYIPBHZLAGRCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46880466
• LogD (pH = 7.4): 1.1464993
• Log P: 2.707188
• 摩尔折射率: 112.4622 cm^3
• 极化性: 38.87168 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.04
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 7