N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine

• ChemBase编号: 544624
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(C(=O)N2CCCC2)nc(NC2CN(CC3CCCCC3)CCC2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)NC1CCCN(C1)CC1CCCCC1)N1CCCC1
• InChI: InChI=1S/C21H33N5O/c27-21(26-11-4-5-12-26)19-13-22-14-20(24-19)23-18-9-6-10-25(16-18)15-17-7-2-1-3-8-17/h13-14,17-18H,1-12,15-16H2,(H,23,24)
• InChIKey: QYFRBZJHRUZDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-6-(1-pyrrolidinylcarbonyl)-2-pyrazinamine

理论计算性质

JChem

• Acid pKa: 16.837276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0476519
• LogD (pH = 7.4): 0.34961468
• Log P: 2.2932692
• 摩尔折射率: 109.2676 cm^3
• 极化性: 41.322117 Å^3
• 极化表面积: 61.36 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: 2.53
• LOG S: -4.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5