2-methoxy-5-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 856368
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(c2ccc(CN3CCCC3)cc2)ccn1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C19H21N5O/c1-25-19-21-12-16(13-22-19)18-20-8-11-24(18)17-6-4-15(5-7-17)14-23-9-2-3-10-23/h4-8,11-13H,2-3,9-10,14H2,1H3
• InChIKey: VXNLZVKBSJRIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazol-2-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-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): -0.9171057
• LogD (pH = 7.4): 0.5751277
• Log P: 2.705979
• 摩尔折射率: 118.2652 cm^3
• 极化性: 38.44187 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.94
• LOG S: -3.15
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5