1-(3-methylpyridin-4-yl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase编号: 505672
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1nc2ncccc2c(n1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H22N6/c1-14-13-20-8-6-17(14)24-9-4-10-25(12-11-24)19-16-5-3-7-21-18(16)22-15(2)23-19/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: XTQHBFBFTWPAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• 别名: 2-methyl-4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0756223
• LogD (pH = 7.4): 2.1399925
• Log P: 3.0879319
• 摩尔折射率: 101.8812 cm^3
• 极化性: 37.462963 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -4.53
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 2