2-(2-methyl-1H-imidazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 574090
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(C(C(=O)N2CCC(c3cc(N4CCCC4)ncn3)CC2)C)c(ncc1)C
• Canonical SMILES: CC(n1ccnc1C)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-15(26-12-7-21-16(26)2)20(27)25-10-5-17(6-11-25)18-13-19(23-14-22-18)24-8-3-4-9-24/h7,12-15,17H,3-6,8-11H2,1-2H3
• InChIKey: CJYSPJBWWJJPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41802195
• LogD (pH = 7.4): 1.2645816
• Log P: 1.4745345
• 摩尔折射率: 105.8794 cm^3
• 极化性: 39.701435 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4