2-amino-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 654559
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c(c(c(nc1N)c1ccccc1)C)c1cc(CN2CCOCC2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)CN1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-17-22(20-9-5-6-18(14-20)16-28-10-12-29-13-11-28)21(15-25)24(26)27-23(17)19-7-3-2-4-8-19/h2-9,14H,10-13,16H2,1H3,(H2,26,27)
• InChIKey: UHCFPVXTBXGBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]-6-phenylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6812677
• LogD (pH = 7.4): 4.115798
• Log P: 4.29382
• 摩尔折射率: 117.1954 cm^3
• 极化性: 46.878372 Å^3
• 极化表面积: 75.17 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: 4.04
• LOG S: -4.71
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4