3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 671917
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)N(Cc1cnc(nc1)N)C
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-23(12-14-10-20-17(19)21-11-14)18(25)22-16-5-3-2-4-15(16)13-24-6-8-26-9-7-24/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,25)(H2,19,20,21)
• InChIKey: LWNGRVSDZQGOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.951923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09400109
• LogD (pH = 7.4): 0.6710367
• Log P: 0.6984819
• 摩尔折射率: 102.9316 cm^3
• 极化性: 37.832485 Å^3
• 极化表面积: 96.61 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: -0.75
• LOG S: -2.47
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5