3-(3-methylcinnolin-5-yl)-1-[1-(morpholin-4-ylmethyl)cyclohexyl]urea

• ChemBase编号: 691596
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(Nc1c2c(nnc(c2)C)ccc1)NC1(CN2CCOCC2)CCCCC1
• Canonical SMILES: O=C(NC1(CCCCC1)CN1CCOCC1)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C21H29N5O2/c1-16-14-17-18(6-5-7-19(17)25-24-16)22-20(27)23-21(8-3-2-4-9-21)15-26-10-12-28-13-11-26/h5-7,14H,2-4,8-13,15H2,1H3,(H2,22,23,27)
• InChIKey: CLGSSGGMZBDKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylcinnolin-5-yl)-1-[1-(morpholin-4-ylmethyl)cyclohexyl]urea
• IUPAC传统名: 3-(3-methylcinnolin-5-yl)-1-[1-(morpholin-4-ylmethyl)cyclohexyl]urea
• 别名: N-(3-methylcinnolin-5-yl)-N'-[1-(morpholin-4-ylmethyl)cyclohexyl]urea

理论计算性质

JChem

• 极化性: 43.014458 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.629752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34006938
• LogD (pH = 7.4): 1.7621685
• Log P: 1.9335248
• 摩尔折射率: 110.8679 cm^3

Provided by Chembridge

• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.48