2-(propan-2-yl)-4-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 731500
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(ccn1)CC(Oc1cnccc1)C)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(Cn1ccnc1c1ccnc(n1)C(C)C)Oc1cccnc1
• InChI: InChI=1S/C18H21N5O/c1-13(2)17-20-8-6-16(22-17)18-21-9-10-23(18)12-14(3)24-15-5-4-7-19-11-15/h4-11,13-14H,12H2,1-3H3
• InChIKey: YGLNOBZWDQDMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-{1-[2-(pyridin-3-yloxy)propyl]imidazol-2-yl}pyrimidine
• 别名: 2-isopropyl-4-{1-[2-(pyridin-3-yloxy)propyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9638023
• LogD (pH = 7.4): 3.0328724
• Log P: 3.0338414
• 摩尔折射率: 101.9433 cm^3
• 极化性: 35.893982 Å^3
• 极化表面积: 65.72 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: 0
• Log P: 2.45
• LOG S: -3.65
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 6