2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(2,6-dimethylpyridin-3-yl)pyrimidine

• ChemBase编号: 558038
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc(c3c(nc(cc3)C)C)ccn2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C23H28N6/c1-16-5-8-20(17(2)26-16)21-9-10-25-23(27-21)29-12-3-4-19(15-29)22-24-11-13-28(22)14-18-6-7-18/h5,8-11,13,18-19H,3-4,6-7,12,14-15H2,1-2H3
• InChIKey: ULRPMWJPZRGFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(2,6-dimethylpyridin-3-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9331656
• LogD (pH = 7.4): 3.2263236
• Log P: 3.3491666
• 摩尔折射率: 114.7636 cm^3
• 极化性: 44.639374 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: 3.69
• LOG S: -5.18
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5