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

• ChemBase编号: 769603
• 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)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)Cn1ccnc1C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H24N6/c1-2-17(1)19-13-20(25-15-24-19)26-10-5-18(6-11-26)21-23-9-12-27(21)14-16-3-7-22-8-4-16/h3-4,7-9,12-13,15,17-18H,1-2,5-6,10-11,14H2
• InChIKey: CDFROCXLIRJFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{4-[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): 1.1311392
• LogD (pH = 7.4): 2.528812
• Log P: 2.668177
• 摩尔折射率: 105.9992 cm^3
• 极化性: 39.653824 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