4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 429465
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)C)N)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H24N6O2/c1-12-10-16(23-19(20)21-12)24-6-8-25(9-7-24)18(26)14-11-13-4-3-5-15(13)22-17(14)27-2/h10-11H,3-9H2,1-2H3,(H2,20,21,23)
• InChIKey: WNNVLAYNBYXUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.07617524
• LogD (pH = 7.4): 1.0717876
• Log P: 1.7623708
• 摩尔折射率: 104.7713 cm^3
• 极化性: 37.949635 Å^3
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 3