5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 337731
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)c2cnc(N(Cc3oc(cc3)C)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc(o1)CN(c1ccc(cn1)C(=O)N1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C22H27N5O2/c1-17-5-7-20(29-17)15-25(2)21-8-6-19(12-24-21)22(28)27-10-3-4-18(14-27)13-26-11-9-23-16-26/h5-9,11-12,16,18H,3-4,10,13-15H2,1-2H3
• InChIKey: PYBDNCGXSBJKLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5435213
• LogD (pH = 7.4): 2.0880816
• Log P: 2.1575942
• 摩尔折射率: 113.7599 cm^3
• 极化性: 42.044403 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.63
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6