3-{[(5-methylpyrazin-2-yl)methyl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 550321
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CCNCc2ncc(nc2)C)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O/c1-14-11-21-16(13-20-14)12-19-9-8-18(23)22-10-4-6-15-5-2-3-7-17(15)22/h2-3,5,7,11,13,19H,4,6,8-10,12H2,1H3
• InChIKey: SRXIOPFPGQZVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylpyrazin-2-yl)methyl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{[(5-methylpyrazin-2-yl)methyl]amino}propan-1-one
• 别名: 3-(3,4-dihydroquinolin-1(2H)-yl)-N-[(5-methylpyrazin-2-yl)methyl]-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 19.948427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2564363
• LogD (pH = 7.4): 0.40134856
• Log P: 0.806913
• 摩尔折射率: 89.1493 cm^3
• 极化性: 34.77489 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.89
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5