4-methyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine

• ChemBase编号: 706912
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(nc(cc1c1cc(CN2CCOCC2)ccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H20N4O/c1-12-9-15(19-16(17)18-12)14-4-2-3-13(10-14)11-20-5-7-21-8-6-20/h2-4,9-10H,5-8,11H2,1H3,(H2,17,18,19)
• InChIKey: APDXBMOKSAZPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
• 别名: 4-methyl-6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.72571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19333833
• LogD (pH = 7.4): 1.6376414
• Log P: 1.7869377
• 摩尔折射率: 84.3416 cm^3
• 极化性: 33.102745 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.99
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3