4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 716405
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(nc(cc1OC(C)C)c1ccc(C(N2CCOCC2)C)cc1)N
• Canonical SMILES: CC(Oc1nc(N)nc(c1)c1ccc(cc1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)25-18-12-17(21-19(20)22-18)16-6-4-15(5-7-16)14(3)23-8-10-24-11-9-23/h4-7,12-14H,8-11H2,1-3H3,(H2,20,21,22)
• InChIKey: LZOONTATPHXTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-isopropoxy-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
• 别名: 4-isopropoxy-6-[4-(1-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.076073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3193083
• LogD (pH = 7.4): 2.9624772
• Log P: 3.2823117
• 摩尔折射率: 100.113 cm^3
• 极化性: 39.374718 Å^3
• 极化表面积: 73.5 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: 1
• Log P: 2.54
• LOG S: -2.86
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5