3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 526051
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C18H21N5O3/c1-26-15-5-6-19-18(21-15)23-9-7-22(8-10-23)17(25)13-11-12-3-2-4-14(12)20-16(13)24/h5-6,11H,2-4,7-10H2,1H3,(H,20,24)
• InChIKey: NMVILVQAKPQCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63166916
• LogD (pH = 7.4): 0.6783093
• Log P: 0.6790467
• 摩尔折射率: 98.4937 cm^3
• 极化性: 35.942924 Å^3
• 极化表面积: 87.66 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: 1.04
• LOG S: -2.68
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3