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

• ChemBase编号: 604605
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2cc(C3CC3)ncn2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncnc(c1)C1CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H24N6/c1-2-8-22-18(5-1)14-27-11-9-23-21(27)17-4-3-10-26(13-17)20-12-19(16-6-7-16)24-15-25-20/h1-2,5,8-9,11-12,15-17H,3-4,6-7,10,13-14H2
• InChIKey: SOYDKTHVPBTQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{3-[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): 1.5735419
• LogD (pH = 7.4): 2.7963104
• Log P: 2.9055562
• 摩尔折射率: 105.323 cm^3
• 极化性: 39.655933 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