4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 822094
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: c1(cn(nc1)c1ccc(cc1)Cl)c1nc(ncc1)NCCN1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCCN1CCOCC1
• InChI: InChI=1S/C19H21ClN6O/c20-16-1-3-17(4-2-16)26-14-15(13-23-26)18-5-6-21-19(24-18)22-7-8-25-9-11-27-12-10-25/h1-6,13-14H,7-12H2,(H,21,22,24)
• InChIKey: CJNJHIDTAXUYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-chlorophenyl)pyrazol-4-yl]-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-morpholinyl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.117109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7711883
• LogD (pH = 7.4): 2.682732
• Log P: 2.7243826
• 摩尔折射率: 107.8864 cm^3
• 极化性: 42.103035 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.29
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6