N,N-dimethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}pyridin-2-amine

• ChemBase编号: 636681
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(n(Cc2nc3c(c(n2)C)CCCC3)ccn1)c1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1nccn1Cc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C20H24N6/c1-14-16-6-4-5-7-17(16)24-18(23-14)13-26-11-10-21-20(26)15-8-9-19(22-12-15)25(2)3/h8-12H,4-7,13H2,1-3H3
• InChIKey: LAWREVINUYZEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]imidazol-2-yl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7791243
• LogD (pH = 7.4): 3.445531
• Log P: 3.4649992
• 摩尔折射率: 114.0338 cm^3
• 极化性: 39.144356 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.44
• LOG S: -4.68
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4