5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-N-methylpyridin-2-amine

• ChemBase编号: 365281
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2cnc(N(Cc3occc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N(Cc1ccco1)C
• InChI: InChI=1S/C21H30N4O2/c1-5-18-14-24(10-11-25(18)16(2)3)21(26)17-8-9-20(22-13-17)23(4)15-19-7-6-12-27-19/h6-9,12-13,16,18H,5,10-11,14-15H2,1-4H3
• InChIKey: BUXZGOVERWPEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-(furan-2-ylmethyl)-N-methylpyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-(2-furylmethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6654387
• LogD (pH = 7.4): 2.4650128
• Log P: 3.1003869
• 摩尔折射率: 108.6788 cm^3
• 极化性: 40.91214 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 3.66
• LOG S: -2.89
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4