2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 481211
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: n12c(nc(cc1NCCC1CCN(CC1)C)C(C)C)cc(n2)C
• Canonical SMILES: CN1CCC(CC1)CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H29N5/c1-13(2)16-12-17(23-18(20-16)11-14(3)21-23)19-8-5-15-6-9-22(4)10-7-15/h11-13,15,19H,5-10H2,1-4H3
• InChIKey: HSJQWTLVTARFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[2-(1-methyl-4-piperidinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7706691
• LogD (pH = 7.4): 0.61686015
• Log P: 2.575326
• 摩尔折射率: 106.5522 cm^3
• 极化性: 36.261448 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.51
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5