4-cyclopentyl-N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 721521
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1(c(cnc1)CNc1nc(C2CCCC2)ccn1)C1CC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCc1cncn1C1CC1
• InChI: InChI=1S/C16H21N5/c1-2-4-12(3-1)15-7-8-18-16(20-15)19-10-14-9-17-11-21(14)13-5-6-13/h7-9,11-13H,1-6,10H2,(H,18,19,20)
• InChIKey: NHKOPETTWYNSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[(3-cyclopropylimidazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.162672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7347758
• LogD (pH = 7.4): 2.1859694
• Log P: 2.2168481
• 摩尔折射率: 83.6076 cm^3
• 极化性: 31.040058 Å^3
• 极化表面积: 55.63 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: 1.89
• LOG S: -2.88
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5