N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine

• ChemBase编号: 486669
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CCCC2)nc(NCC2Cc3c(OC2)c(OC)ccc3)cnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-6-4-5-15-9-14(13-27-19(15)17)10-22-18-12-21-11-16(23-18)20(25)24-7-2-3-8-24/h4-6,11-12,14H,2-3,7-10,13H2,1H3,(H,22,23)
• InChIKey: YINCHBHVDHGIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 18.097216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3255651
• LogD (pH = 7.4): 1.3255653
• Log P: 1.3255653
• 摩尔折射率: 103.2275 cm^3
• 极化性: 38.528313 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5