1-[(5-methylpyrazin-2-yl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 773177
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(Nc1c(CN2CCCC2)cccc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H23N5O/c1-14-10-20-16(11-19-14)12-21-18(24)22-17-7-3-2-6-15(17)13-23-8-4-5-9-23/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3,(H2,21,22,24)
• InChIKey: YJWOXRLQDCLDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylpyrazin-2-yl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-[(5-methylpyrazin-2-yl)methyl]-3-[2-(pyrrolidin-1-ylmethyl)phenyl]urea
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.074455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9440305
• LogD (pH = 7.4): -0.19690683
• Log P: 0.9502513
• 摩尔折射率: 94.9462 cm^3
• 极化性: 35.907433 Å^3
• 极化表面积: 70.15 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: 0.82
• LOG S: -2.27
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5