N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 753093
• 分子式: C23H32N6
• 平均质量: 392.54038
• 单一同位素质量: 392.26884505
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC1CCN(c2nc(ncc2CCC)C)CC1)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NC(c1nc2c([nH]1)ccc(c2)C)C)C
• InChI: InChI=1S/C23H32N6/c1-5-6-18-14-24-17(4)26-23(18)29-11-9-19(10-12-29)25-16(3)22-27-20-8-7-15(2)13-21(20)28-22/h7-8,13-14,16,19,25H,5-6,9-12H2,1-4H3,(H,27,28)
• InChIKey: AYBWPNXBDSKQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.682866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1578209
• LogD (pH = 7.4): 3.523518
• Log P: 4.5930085
• 摩尔折射率: 118.8736 cm^3
• 极化性: 46.277565 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.35
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6