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

• ChemBase编号: 658648
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CCCC2)nc(NCC2Cc3c(OC2)cccc3)cnc1
• Canonical SMILES: O=C(c1cncc(n1)NCC1COc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C19H22N4O2/c24-19(23-7-3-4-8-23)16-11-20-12-18(22-16)21-10-14-9-15-5-1-2-6-17(15)25-13-14/h1-2,5-6,11-12,14H,3-4,7-10,13H2,(H,21,22)
• InChIKey: QTBIGCHAOIXXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-(pyrrolidin-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): 1.4832363
• LogD (pH = 7.4): 1.4832366
• Log P: 1.4832366
• 摩尔折射率: 96.7643 cm^3
• 极化性: 35.99424 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: 1.77
• LOG S: -3.18
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4