4-cyclobutyl-6-methyl-2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 555591
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H25N5O/c1-13-11-16(14-5-3-6-14)22-19(21-13)24-9-4-7-15(12-24)17(25)18-20-8-10-23(18)2/h8,10-11,14-15H,3-7,9,12H2,1-2H3
• InChIKey: CRVMKRSUHXBADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclobutyl-6-methyl-2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyrimidine
• 别名: [1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.548114
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7170172
• LogD (pH = 7.4): 2.7887104
• Log P: 2.7896786
• 摩尔折射率: 97.6538 cm^3
• 极化性: 36.559753 Å^3
• 极化表面积: 63.91 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: 2.9
• LOG S: -4.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4