3-(3-methylcinnolin-5-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 672088
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2c3c(nnc(c3)C)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H21N7O/c1-13-10-15-16(5-2-6-17(15)25-24-13)23-19(27)22-14-4-3-9-26(12-14)18-11-20-7-8-21-18/h2,5-8,10-11,14H,3-4,9,12H2,1H3,(H2,22,23,27)
• InChIKey: GYUYBXYYRSTWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylcinnolin-5-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(3-methylcinnolin-5-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-(3-methylcinnolin-5-yl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.647573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94177693
• LogD (pH = 7.4): 0.9447432
• Log P: 0.9447835
• 摩尔折射率: 104.599 cm^3
• 极化性: 39.415436 Å^3
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 3