4-cyclopropyl-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 580868
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1(c(ncc1)C1CCN(c2cc(C3CC3)ncn2)CC1)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)Cn1ccnc1C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H24N6/c1-2-8-22-18(3-1)14-27-12-9-23-21(27)17-6-10-26(11-7-17)20-13-19(16-4-5-16)24-15-25-20/h1-3,8-9,12-13,15-17H,4-7,10-11,14H2
• InChIKey: GTJUAGNSQOQBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{4-[1-(2-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): 1.3856798
• LogD (pH = 7.4): 2.6167564
• Log P: 2.7496488
• 摩尔折射率: 105.477 cm^3
• 极化性: 39.656338 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.49
• LOG S: -1.8
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5