2-[methyl(oxan-2-ylmethyl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 489624
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N(CC1OCCCC1)C
• Canonical SMILES: CN(c1nc2CCCc2cc1C(=O)N)CC1CCCCO1
• InChI: InChI=1S/C16H23N3O2/c1-19(10-12-6-2-3-8-21-12)16-13(15(17)20)9-11-5-4-7-14(11)18-16/h9,12H,2-8,10H2,1H3,(H2,17,20)
• InChIKey: MRLORSOIGJBQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(oxan-2-ylmethyl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[methyl(oxan-2-ylmethyl)amino]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4331083
• LogD (pH = 7.4): 2.0358627
• Log P: 2.0534742
• 摩尔折射率: 83.0347 cm^3
• 极化性: 30.910442 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 2.43
• LOG S: -3.39
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4