N-ethyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 739230
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(ccn2)NCC)CCC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H25N7/c1-2-22-18-7-10-24-20(25-18)27-12-3-4-17(15-27)19-23-11-13-26(19)14-16-5-8-21-9-6-16/h5-11,13,17H,2-4,12,14-15H2,1H3,(H,22,24,25)
• InChIKey: OYPUDAXUTLQSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-ethyl-2-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.019153045
• LogD (pH = 7.4): 2.161827
• Log P: 2.4212902
• 摩尔折射率: 108.7429 cm^3
• 极化性: 39.75998 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.07
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6