2-amino-4-(2-cyclohexylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 419520
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)C1CCCCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)C1CCCCC1)CNCC2
• InChI: InChI=1S/C19H22N6/c20-8-14-17(15-11-22-7-6-16(15)25-18(14)21)13-9-23-19(24-10-13)12-4-2-1-3-5-12/h9-10,12,22H,1-7,11H2,(H2,21,25)
• InChIKey: LKWSXHOGPRZKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-cyclohexylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-cyclohexylpyrimidin-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(2-cyclohexyl-5-pyrimidinyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.42026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.90271086
• LogD (pH = 7.4): 0.5346536
• Log P: 2.2846036
• 摩尔折射率: 98.2435 cm^3
• 极化性: 38.062813 Å^3
• 极化表面积: 100.51 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: 2
• Log P: 2.01
• LOG S: -2.61
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 2