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

• ChemBase编号: 859202
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc(ccn1)NC)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: CNc1ccnc(n1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C16H20N4O/c1-17-15-6-7-18-16(19-15)14-5-3-2-4-13(14)12-20-8-10-21-11-9-20/h2-7H,8-12H2,1H3,(H,17,18,19)
• InChIKey: PUCLWEMFMXBGJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75203806
• LogD (pH = 7.4): 2.0923674
• Log P: 2.2204394
• 摩尔折射率: 96.2579 cm^3
• 极化性: 32.49181 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.82
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4