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

• ChemBase编号: 330566
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2cc(ncn2)N)CCC1
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H21N7/c19-16-10-17(23-13-22-16)24-8-1-2-15(12-24)18-21-7-9-25(18)11-14-3-5-20-6-4-14/h3-7,9-10,13,15H,1-2,8,11-12H2,(H2,19,22,23)
• InChIKey: RZCDQRIZFWREAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{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): -1.0437174
• LogD (pH = 7.4): 1.3540313
• Log P: 1.6784495
• 摩尔折射率: 98.8684 cm^3
• 极化性: 36.07565 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.82
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4