1-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 496249
• 分子式: C16H18ClN5O3
• 平均质量: 363.79882
• 单一同位素质量: 363.10981714
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H18ClN5O3/c17-12-1-2-13(18-11-12)20-7-9-21(10-8-20)15(24)4-6-22-5-3-14(23)19-16(22)25/h1-3,5,11H,4,6-10H2,(H,19,23,25)
• InChIKey: QORJRRZEBVPYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41062498
• LogD (pH = 7.4): 0.4405771
• Log P: 0.4428602
• 摩尔折射率: 92.7756 cm^3
• 极化性: 34.757214 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4