2-methoxy-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 419315
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)NC2CN(c3ncccn3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H23N5O2/c1-26-18-15(11-13-5-2-7-16(13)23-18)17(25)22-14-6-3-10-24(12-14)19-20-8-4-9-21-19/h4,8-9,11,14H,2-3,5-7,10,12H2,1H3,(H,22,25)
• InChIKey: QQFMPAOUPCZYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[1-(2-pyrimidinyl)-3-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.527417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2761672
• LogD (pH = 7.4): 2.278848
• Log P: 2.2788825
• 摩尔折射率: 99.4494 cm^3
• 极化性: 36.8764 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 3.01
• LOG S: -4.35
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4