2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 769021
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(N2CCC(c3n(CC4CC4)ccn3)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H22N6/c17-14-3-6-19-16(20-14)21-8-4-13(5-9-21)15-18-7-10-22(15)11-12-1-2-12/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2,(H2,17,19,20)
• InChIKey: DLKUXDZEEHLDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33857617
• LogD (pH = 7.4): 1.5551695
• Log P: 1.8806472
• 摩尔折射率: 88.1412 cm^3
• 极化性: 32.1846 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 2.19
• LOG S: -3.25
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4