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

• ChemBase编号: 501341
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2cc(C3CC3)ncn2)CCC1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H24N6/c1-3-16(12-22-7-1)13-27-10-8-23-21(27)18-4-2-9-26(14-18)20-11-19(17-5-6-17)24-15-25-20/h1,3,7-8,10-12,15,17-18H,2,4-6,9,13-14H2
• InChIKey: KPXZRKZUODFQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{3-[1-(3-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): 1.4204834
• LogD (pH = 7.4): 2.7113602
• Log P: 2.8240843
• 摩尔折射率: 105.8452 cm^3
• 极化性: 39.655052 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: 1.52
• LOG S: -1.83
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5