N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 737648
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n12c(nc(cc1NCC1CN(CC1)C1CCCCC1)CC)ccn2
• Canonical SMILES: CCc1cc(NCC2CCN(C2)C2CCCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H29N5/c1-2-16-12-19(24-18(22-16)8-10-21-24)20-13-15-9-11-23(14-15)17-6-4-3-5-7-17/h8,10,12,15,17,20H,2-7,9,11,13-14H2,1H3
• InChIKey: XRURTEQXMJIOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-cyclohexyl-3-pyrrolidinyl)methyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Log P: 2.9306133
• 摩尔折射率: 109.0226 cm^3
• 极化性: 37.454514 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55271596
• LogD (pH = 7.4): 0.070454784

Provided by Chembridge

• Log P: 3.98
• LOG S: -3.98
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1