4-methyl-6-[2-(3-phenylpropyl)morpholine-4-carbonyl]pyrimidin-2-amine

• ChemBase编号: 411261
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-14-12-17(22-19(20)21-14)18(24)23-10-11-25-16(13-23)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H2,20,21,22)
• InChIKey: BPUYSUHKVIURHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[2-(3-phenylpropyl)morpholine-4-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[2-(3-phenylpropyl)morpholine-4-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-6-{[2-(3-phenylpropyl)-4-morpholinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.176954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4573545
• LogD (pH = 7.4): 2.4583342
• Log P: 2.4583466
• 摩尔折射率: 97.7743 cm^3
• 极化性: 36.660107 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.7
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5