N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-cyclopentylpyrimidin-2-amine

• ChemBase编号: 769076
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1[nH]c2c(c1CNc1nc(C3CCCC3)ccn1)CCC2
• Canonical SMILES: c1nc(NCc2n[nH]c3c2CCC3)nc(c1)C1CCCC1
• InChI: InChI=1S/C16H21N5/c1-2-5-11(4-1)13-8-9-17-16(19-13)18-10-15-12-6-3-7-14(12)20-21-15/h8-9,11H,1-7,10H2,(H,20,21)(H,17,18,19)
• InChIKey: SROKTPYKNFMBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-cyclopentylpyrimidin-2-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-cyclopentylpyrimidin-2-amine
• 别名: 4-cyclopentyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.990574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8710477
• LogD (pH = 7.4): 2.8833523
• Log P: 2.8835115
• 摩尔折射率: 84.7453 cm^3
• 极化性: 30.958023 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.97
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4