2-amino-6-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 483609
• 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)CCC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H28N6O2/c1-21-6-2-3-13(12-21)4-5-16(25)23-9-7-22(8-10-23)14-11-15(24)20-17(18)19-14/h11,13H,2-10,12H2,1H3,(H3,18,19,20,24)
• InChIKey: QYXSXLWEABANJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[3-(1-methyl-3-piperidinyl)propanoyl]-1-piperazinyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.771736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5273602
• LogD (pH = 7.4): -1.8832576
• Log P: -0.7633385
• 摩尔折射率: 106.3005 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.16
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 4