N,6-dimethyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 625078
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(cc(n1)C)NC)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H25N7/c1-15-12-18(21-2)25-20(24-15)27-10-3-4-17(14-27)19-23-9-11-26(19)13-16-5-7-22-8-6-16/h5-9,11-12,17H,3-4,10,13-14H2,1-2H3,(H,21,24,25)
• InChIKey: YPHGEOJEOVFTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,6-dimethyl-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): -0.7711218
• LogD (pH = 7.4): 1.561446
• Log P: 2.1958523
• 摩尔折射率: 108.5858 cm^3
• 极化性: 39.68237 Å^3
• 极化表面积: 71.76 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: 2.88
• LOG S: -3.01
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5