N-ethyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 427609
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N6O/c1-3-21-20-22-10-15(11-23-20)19(27)26-9-5-7-14(12-26)18-24-16-8-4-6-13(2)17(16)25-18/h4,6,8,10-11,14H,3,5,7,9,12H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: ZJMHXGJDINHYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.237266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.862637
• LogD (pH = 7.4): 2.197647
• Log P: 2.204454
• 摩尔折射率: 106.5171 cm^3
• 极化性: 40.347492 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4