2-[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-ethylpyrimidin-4-amine

• ChemBase编号: 713602
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)NCC)C2)CC1CCCC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCc2c(C1)c(n[nH]2)CC1CCCC1
• InChI: InChI=1S/C18H26N6/c1-2-19-17-7-9-20-18(21-17)24-10-8-15-14(12-24)16(23-22-15)11-13-5-3-4-6-13/h7,9,13H,2-6,8,10-12H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: AGSPZNJFCPSQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-ethylpyrimidin-4-amine
• IUPAC传统名: 2-[3-(cyclopentylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-ethylpyrimidin-4-amine
• 别名: 2-[3-(cyclopentylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-ethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.750972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8131077
• LogD (pH = 7.4): 2.8720088
• Log P: 3.0093594
• 摩尔折射率: 99.7181 cm^3
• 极化性: 35.852127 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 4.22
• LOG S: -5.18
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5