4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methyl-2-phenylpyrimidine

• ChemBase编号: 477627
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1c(N2CC(Cn3cncc3)CCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H23N5/c1-16-12-19(23-20(22-16)18-7-3-2-4-8-18)25-10-5-6-17(14-25)13-24-11-9-21-15-24/h2-4,7-9,11-12,15,17H,5-6,10,13-14H2,1H3
• InChIKey: LDAZCXIBNAZZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-methyl-2-phenylpyrimidine
• IUPAC传统名: 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-6-methyl-2-phenylpyrimidine
• 别名: 4-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-6-methyl-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.371359
• LogD (pH = 7.4): 3.677542
• Log P: 3.7789922
• 摩尔折射率: 111.5587 cm^3
• 极化性: 38.375305 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.95
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4