1-methyl-2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 741361
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H27N5/c1-15(2)20-22-11-8-17(23-20)14-26-12-9-16(10-13-26)21-24-18-6-4-5-7-19(18)25(21)3/h4-8,11,15-16H,9-10,12-14H2,1-3H3
• InChIKey: ZTSNLXDJDPKBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-piperidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5932286
• LogD (pH = 7.4): 3.5171118
• Log P: 3.8195653
• 摩尔折射率: 104.6127 cm^3
• 极化性: 41.46161 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.98
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4