4-methyl-2-[1-(trimethylpyrimidin-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 464814
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2c(c(nc(n2)C)C)C)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H25N5/c1-12-6-5-7-17-18(12)24-19(23-17)16-8-10-25(11-9-16)20-13(2)14(3)21-15(4)22-20/h5-7,16H,8-11H2,1-4H3,(H,23,24)
• InChIKey: YLFSCTRKDCARAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(trimethylpyrimidin-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(trimethylpyrimidin-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(2,5,6-trimethyl-4-pyrimidinyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.866334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.265559
• LogD (pH = 7.4): 4.2097526
• Log P: 4.3363767
• 摩尔折射率: 101.9101 cm^3
• 极化性: 39.060627 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.63
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2