5-(3-methoxyphenyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine

• ChemBase编号: 609980
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCC(N1CCOCC1)(C)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H25N5O2/c1-18(2,23-7-9-25-10-8-23)13-19-17-21-16(12-20-22-17)14-5-4-6-15(11-14)24-3/h4-6,11-12H,7-10,13H2,1-3H3,(H,19,21,22)
• InChIKey: KLPSMOBHVGXSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-methoxyphenyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.336929
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2177579
• LogD (pH = 7.4): 1.4839642
• Log P: 1.5942298
• 摩尔折射率: 100.1034 cm^3
• 极化性: 38.489395 Å^3

Provided by Chembridge

• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.31