2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 609132
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc(ccn2)N)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H22N6/c17-14-5-6-19-16(20-14)22-8-1-2-13(11-22)15-18-7-9-21(15)10-12-3-4-12/h5-7,9,12-13H,1-4,8,10-11H2,(H2,17,19,20)
• InChIKey: CBRMKQPIMRXQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15223643
• LogD (pH = 7.4): 1.739087
• Log P: 2.0365546
• 摩尔折射率: 87.9872 cm^3
• 极化性: 32.1842 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: 2.24
• LOG S: -3.29
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4