1-(3-methylcinnolin-5-yl)-3-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 466400
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(NC(=O)NCCN3CC(CC3)c3ccccc3)cccc1nnc(c2)C
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-16-14-19-20(8-5-9-21(19)26-25-16)24-22(28)23-11-13-27-12-10-18(15-27)17-6-3-2-4-7-17/h2-9,14,18H,10-13,15H2,1H3,(H2,23,24,28)
• InChIKey: ZRBQSIRSTWIKGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.667606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5391848
• LogD (pH = 7.4): 1.2159795
• Log P: 2.3335605
• 摩尔折射率: 112.9972 cm^3
• 极化性: 43.383087 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5