2-(morpholin-4-yl)-6-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine

• ChemBase编号: 473780
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(cc(n1)c1c(CN2CCOCC2)cccc1)N)N1CCOCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCOCC1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c20-18-13-17(21-19(22-18)24-7-11-26-12-8-24)16-4-2-1-3-15(16)14-23-5-9-25-10-6-23/h1-4,13H,5-12,14H2,(H2,20,21,22)
• InChIKey: ADCXRQQEAWSHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-6-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
• IUPAC传统名: 2-(morpholin-4-yl)-6-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
• 别名: 2-morpholin-4-yl-6-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.32387018
• LogD (pH = 7.4): 1.9719455
• Log P: 2.1395686
• 摩尔折射率: 103.5667 cm^3
• 极化性: 39.784927 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.81
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4