N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 615785
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: N1(C(=O)c2cnc(NCc3c(n(nc3)C)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cnn(c1C)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H27N7O/c1-16-19(12-25-26(16)2)11-24-20-6-5-18(10-23-20)21(29)28-8-3-4-17(14-28)13-27-9-7-22-15-27/h5-7,9-10,12,15,17H,3-4,8,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: YPCMPCXMQLCRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.865723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2402608
• LogD (pH = 7.4): 0.81985885
• Log P: 0.889942
• 摩尔折射率: 126.0376 cm^3
• 极化性: 41.90759 Å^3
• 极化表面积: 80.87 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -5.74
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6