2-amino-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 470735
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(C(=O)C2CN(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H28N6O2/c1-12(2)23-5-3-4-13(11-23)16(25)22-8-6-21(7-9-22)14-10-15(24)20-17(18)19-14/h10,12-13H,3-9,11H2,1-2H3,(H3,18,19,20,24)
• InChIKey: NATDHKTXMLSKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.9422865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.442051
• LogD (pH = 7.4): -2.101143
• Log P: -0.8446938
• 摩尔折射率: 106.2148 cm^3
• 极化性: 36.588894 Å^3
• 极化表面积: 94.27 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 3