2-{4-[1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 676780
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(C(=O)N2CC(C3CCN(c4ncccn4)CC3)CC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-22-13-19-11-16(22)17(25)24-10-5-15(12-24)14-3-8-23(9-4-14)18-20-6-2-7-21-18/h2,6-7,11,13-15H,3-5,8-10,12H2,1H3
• InChIKey: OUEXDCRSKRLHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(3-methylimidazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.43
• LOG S: -4.32
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.5752061
• LogD (pH = 7.4): 0.6865133
• Log P: 0.68830305
• 摩尔折射率: 97.4547 cm^3
• 极化性: 35.824486 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0