1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-3-(thiophen-2-yl)urea

• ChemBase编号: 725405
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: N(c1sccc1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(Nc1cccs1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H21N5OS/c1-24(12-9-16-7-2-3-10-20-16)18-15(6-4-11-21-18)14-22-19(25)23-17-8-5-13-26-17/h2-8,10-11,13H,9,12,14H2,1H3,(H2,22,23,25)
• InChIKey: PLPRKIWSEYLXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-3-(thiophen-2-yl)urea
• IUPAC传统名: 1-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-3-(thiophen-2-yl)urea
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-N'-2-thienylurea

理论计算性质

JChem

• Acid pKa: 10.780292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1174145
• LogD (pH = 7.4): 3.0515459
• Log P: 3.082112
• 摩尔折射率: 104.5908 cm^3
• 极化性: 38.983948 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -5.23
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7