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

• ChemBase编号: 383109
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CCOCC2)nc(NCC2Cc3c(OC2)cccc3)cnc1
• Canonical SMILES: O=C(c1cncc(n1)NCC1COc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C19H22N4O3/c24-19(23-5-7-25-8-6-23)16-11-20-12-18(22-16)21-10-14-9-15-3-1-2-4-17(15)26-13-14/h1-4,11-12,14H,5-10,13H2,(H,21,22)
• InChIKey: SAJOTOAIPHMOMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.096182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8589384
• LogD (pH = 7.4): 0.85893863
• Log P: 0.85893863
• 摩尔折射率: 98.2978 cm^3
• 极化性: 36.7072 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.46
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4