3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase编号: 721296
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(nccc1)N)C
• Canonical SMILES: CN(Cc1cccnc1N)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H21N5/c1-20(9-11-5-4-8-17-15(11)16)10-14-12-6-2-3-7-13(12)18-19-14/h4-5,8H,2-3,6-7,9-10H2,1H3,(H2,16,17)(H,18,19)
• InChIKey: PMSBXEZUTNGPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridin-2-amine
• 别名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7584634
• LogD (pH = 7.4): 1.7430465
• Log P: 1.7889786
• 摩尔折射率: 82.7492 cm^3
• 极化性: 30.496542 Å^3
• 极化表面积: 70.83 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: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -1.91
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4