3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 534490
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: C(=O)(Nc1cc(N2CCOCC2)ccc1Cl)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C18H22ClN5O2/c1-13(10-14-12-20-4-5-21-14)22-18(25)23-17-11-15(2-3-16(17)19)24-6-8-26-9-7-24/h2-5,11-13H,6-10H2,1H3,(H2,22,23,25)
• InChIKey: WTVYLCVKZRVZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.100052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6188564
• LogD (pH = 7.4): 1.6188544
• Log P: 1.6188627
• 摩尔折射率: 101.6971 cm^3
• 极化性: 38.20543 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5