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

• ChemBase编号: 577202
• 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)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H24N6/c1-2-16(13-22-7-1)14-27-11-8-23-21(27)18-5-9-26(10-6-18)20-12-19(17-3-4-17)24-15-25-20/h1-2,7-8,11-13,15,17-18H,3-6,9-10,14H2
• InChIKey: UGDIPWOEWIGPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{4-[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): 1.2331256
• LogD (pH = 7.4): 2.5313697
• Log P: 2.668177
• 摩尔折射率: 105.9992 cm^3
• 极化性: 39.655457 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