1-(6-cyanopyridin-3-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea

• ChemBase编号: 636807
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(oc(cc1)C)C(CNC(=O)Nc1cnc(C#N)cc1)N(C)C
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C16H19N5O2/c1-11-4-7-15(23-11)14(21(2)3)10-19-16(22)20-13-6-5-12(8-17)18-9-13/h4-7,9,14H,10H2,1-3H3,(H2,19,20,22)
• InChIKey: BXOLELYALVWCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-3-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea
• IUPAC传统名: 1-(6-cyanopyridin-3-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea
• 别名: N-(6-cyanopyridin-3-yl)-N'-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.136727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87138087
• LogD (pH = 7.4): 0.79298824
• Log P: 1.1880535
• 摩尔折射率: 87.5296 cm^3
• 极化性: 32.575554 Å^3
• 极化表面积: 94.19 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: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5