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

• ChemBase编号: 414855
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2ncccn2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncccn1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H20N6/c1-3-16(14-24(11-1)18-21-6-2-7-22-18)17-20-10-12-23(17)13-15-4-8-19-9-5-15/h2,4-10,12,16H,1,3,11,13-14H2
• InChIKey: VDEQOYYPGZCQDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.80765605
• LogD (pH = 7.4): 1.8879825
• Log P: 1.9972464
• 摩尔折射率: 93.487 cm^3
• 极化性: 34.940907 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.55
• LOG S: -1.56
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4