1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 677503
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(Cc2cc(NC(=O)NCc3ncc(nc3)C)ccc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H27N5O/c1-15-11-22-19(12-21-15)13-23-20(26)24-18-8-5-7-17(10-18)14-25-9-4-3-6-16(25)2/h5,7-8,10-12,16H,3-4,6,9,13-14H2,1-2H3,(H2,23,24,26)
• InChIKey: XLQFFBOFOYEVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• 摩尔折射率: 103.966 cm^3
• 极化性: 39.59117 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.458457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3907968
• LogD (pH = 7.4): 0.20145652
• Log P: 1.8113949

Provided by Chembridge

• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.38