N,N-dimethyl-5-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 819895
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cnc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C20H26N6/c1-14-6-4-8-17-18(14)24-19(23-17)16-7-5-9-26(13-16)12-15-10-21-20(22-11-15)25(2)3/h4,6,8,10-11,16H,5,7,9,12-13H2,1-3H3,(H,23,24)
• InChIKey: NLFSELQIAZVNOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.041448448
• LogD (pH = 7.4): 2.138991
• Log P: 3.126316
• 摩尔折射率: 105.6742 cm^3
• 极化性: 40.820953 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.95
• LOG S: -3.27
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4