4-methyl-6-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-2-amine

• ChemBase编号: 841677
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(nc(c2)C)N)C1)COc1ccccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-12-9-16(22-19(20)21-12)18(26)25-8-7-15-14(10-25)17(24-23-15)11-27-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,23,24)(H2,20,21,22)
• InChIKey: LBFMNOUXNICTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-6-{[3-(phenoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.231429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.121922
• LogD (pH = 7.4): 1.1229086
• Log P: 1.1229274
• 摩尔折射率: 102.6111 cm^3
• 极化性: 37.61099 Å^3
• 极化表面积: 110.02 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.78
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4