2-amino-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)-4-{[(1s,4s)-4-aminocyclohexyl]methyl}pyridine-3-carbonitrile

• ChemBase编号: 501198
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c2nc(c(c(c2)C[C@H]2CC[C@@H](N)CC2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1cc(C[C@@H]2CC[C@@H](CC2)N)c(c(n1)N)C#N)C
• InChI: InChI=1S/C20H28N6/c1-3-8-26-12-18(13(2)25-26)19-10-15(17(11-21)20(23)24-19)9-14-4-6-16(22)7-5-14/h10,12,14,16H,3-9,22H2,1-2H3,(H2,23,24)/t14-,16+
• InChIKey: UZROACOKIISADP-FZNQNYSPSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)-4-{[(1s,4s)-4-aminocyclohexyl]methyl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-methyl-1-propylpyrazol-4-yl)-4-{[(1s,4s)-4-aminocyclohexyl]methyl}pyridine-3-carbonitrile
• 别名: 2-amino-4-[(cis-4-aminocyclohexyl)methyl]-6-(3-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.50154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11381445
• LogD (pH = 7.4): 0.17189172
• Log P: 2.914795
• 摩尔折射率: 116.2879 cm^3
• 极化性: 41.000362 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.15
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 5