1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 327707
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(Nc1c2c(nnc(c2)C)ccc1)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C20H21N5O/c1-12-8-9-21-18(10-12)19(14-6-7-14)23-20(26)22-16-4-3-5-17-15(16)11-13(2)24-25-17/h3-5,8-11,14,19H,6-7H2,1-2H3,(H2,22,23,26)
• InChIKey: CNAAVWVYYFTMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(3-methylcinnolin-5-yl)urea
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.620108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4259667
• LogD (pH = 7.4): 2.5034828
• Log P: 2.504569
• 摩尔折射率: 101.5325 cm^3
• 极化性: 39.094955 Å^3
• 极化表面积: 79.8 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: 1.74
• LOG S: -1.92
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4