3-(6-chloro-2-methylpyridin-3-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea

• ChemBase编号: 689508
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1c(c(NC(=O)NCC(N2CCOCC2)c2ccncc2)ccc1Cl)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)Cl)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H22ClN5O2/c1-13-15(2-3-17(19)22-13)23-18(25)21-12-16(14-4-6-20-7-5-14)24-8-10-26-11-9-24/h2-7,16H,8-12H2,1H3,(H2,21,23,25)
• InChIKey: RCTRMOSNKDQHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloro-2-methylpyridin-3-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea
• IUPAC传统名: 3-(6-chloro-2-methylpyridin-3-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-N'-(2-morpholin-4-yl-2-pyridin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.416553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80833465
• LogD (pH = 7.4): 1.1976247
• Log P: 1.2057182
• 摩尔折射率: 102.0146 cm^3
• 极化性: 38.55982 Å^3
• 极化表面积: 79.38 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: 1.5
• LOG S: -1.92
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5