N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazin-2-amine

• ChemBase编号: 831391
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2CCCCC2)nc(NCC2Cc3c(OC2)cccc3)cnc1
• Canonical SMILES: O=C(c1cncc(n1)NCC1COc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(24-8-4-1-5-9-24)17-12-21-13-19(23-17)22-11-15-10-16-6-2-3-7-18(16)26-14-15/h2-3,6-7,12-13,15H,1,4-5,8-11,14H2,(H,22,23)
• InChIKey: BWTFPFBMPBDMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazin-2-amine
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-(piperidin-1-ylcarbonyl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 18.097218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.927805
• LogD (pH = 7.4): 1.9278052
• Log P: 1.9278052
• 摩尔折射率: 101.3653 cm^3
• 极化性: 37.832775 Å^3
• 极化表面积: 67.35 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: 2.34
• LOG S: -3.77
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4