N,N-dimethyl-5-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase编号: 453184
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(C2CCN(CC2)Cc2ncccc2)ccn1)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1C1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C20H25N7/c1-25(2)20-23-13-16(14-24-20)19-22-9-12-27(19)18-6-10-26(11-7-18)15-17-5-3-4-8-21-17/h3-5,8-9,12-14,18H,6-7,10-11,15H2,1-2H3
• InChIKey: RDFUPCVTSGIDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazol-2-yl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9220156
• LogD (pH = 7.4): 1.0715417
• Log P: 1.5816203
• 摩尔折射率: 117.4346 cm^3
• 极化性: 40.90808 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.76
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5