N-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(oxolan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 554320
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(nc(cc1NC1CCN(CC3OCCC3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC1CCN(CC1)CC1CCCO1)C(C)C
• InChI: InChI=1S/C20H31N5O/c1-14(2)18-12-20(25-19(22-18)11-15(3)23-25)21-16-6-8-24(9-7-16)13-17-5-4-10-26-17/h11-12,14,16-17,21H,4-10,13H2,1-3H3
• InChIKey: JNEZQOMZXNWCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(oxolan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(oxolan-2-ylmethyl)piperidin-4-amine
• 别名: 5-isopropyl-2-methyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]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): -0.85424787
• LogD (pH = 7.4): 0.85337245
• Log P: 2.1666994
• 摩尔折射率: 115.3109 cm^3
• 极化性: 39.905186 Å^3
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.23
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 5