2-ethyl-6-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 553760
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC(c3nc([nH]c(=O)c3)CC)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)c1cc(=O)[nH]c(n1)CC
• InChI: InChI=1S/C21H26N4O3/c1-3-18-22-17(12-19(26)24-18)13-7-9-25(10-8-13)21(27)15-11-14-5-4-6-16(14)23-20(15)28-2/h11-13H,3-10H2,1-2H3,(H,22,24,26)
• InChIKey: RTIGWCRFWFEIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.257368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7053022
• LogD (pH = 7.4): 1.7005982
• Log P: 1.7059076
• 摩尔折射率: 107.3351 cm^3
• 极化性: 39.95092 Å^3
• 极化表面积: 83.89 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: 1.49
• LOG S: -3.26
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4