1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 417798
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2ccc(NC(=O)NCc3ncc(nc3)C)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-4-3-9-25(13-14)19(26)16-5-7-17(8-6-16)24-20(27)23-12-18-11-21-15(2)10-22-18/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H2,23,24,27)
• InChIKey: KBIXDCCLEAFRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.941527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1163731
• LogD (pH = 7.4): 1.116387
• Log P: 1.1163884
• 摩尔折射率: 104.3479 cm^3
• 极化性: 39.06984 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 0.99
• LOG S: -2.73
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4