4-(morpholin-4-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase编号: 352410
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(cc(nc1N)c1cc(C(N2CCCC2)C)ccc1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H27N5O/c1-15(24-7-2-3-8-24)16-5-4-6-17(13-16)18-14-19(23-20(21)22-18)25-9-11-26-12-10-25/h4-6,13-15H,2-3,7-12H2,1H3,(H2,21,22,23)
• InChIKey: HRIPSDGHCYDWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• IUPAC传统名: 4-(morpholin-4-yl)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine
• 别名: 4-morpholin-4-yl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.733555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3092566
• LogD (pH = 7.4): 0.9242981
• Log P: 3.1804414
• 摩尔折射率: 106.452 cm^3
• 极化性: 40.948532 Å^3
• 极化表面积: 67.51 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: 3.11
• LOG S: -3.43
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4