3-methyl-7-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 772196
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2nc(N3Cc4c(c(C#N)c(nc4)C)CC3)ncc2C)cn(nc1)C
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)c1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C19H19N7/c1-12-7-22-19(24-18(12)15-9-23-25(3)10-15)26-5-4-16-14(11-26)8-21-13(2)17(16)6-20/h7-10H,4-5,11H2,1-3H3
• InChIKey: LUMMQSLEVCMRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 3-methyl-7-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3433714
• LogD (pH = 7.4): 2.3450565
• Log P: 2.345078
• 摩尔折射率: 111.8841 cm^3
• 极化性: 37.974194 Å^3
• 极化表面积: 83.52 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 2