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

• ChemBase编号: 577459
• 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)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H25N7/c1-15-13-18(21-2)25-20(24-15)26-10-5-17(6-11-26)19-23-9-12-27(19)14-16-3-7-22-8-4-16/h3-4,7-9,12-13,17H,5-6,10-11,14H2,1-2H3,(H,21,24,25)
• InChIKey: REXZWGCLLHZWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,6-dimethyl-2-{4-[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): -0.95853937
• LogD (pH = 7.4): 1.3764884
• Log P: 2.039945
• 摩尔折射率: 108.7398 cm^3
• 极化性: 39.682774 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: 2.83
• LOG S: -2.97
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5