4-{5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 643707
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(ncc(C(=O)N2CCN(c3ncccc3C)CC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H24N6O2/c1-15-3-2-4-20-17(15)23-5-7-24(8-6-23)18(26)16-13-21-19(22-14-16)25-9-11-27-12-10-25/h2-4,13-14H,5-12H2,1H3
• InChIKey: XUNLSHVZGRMSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3853051
• LogD (pH = 7.4): 1.429436
• Log P: 1.5445036
• 摩尔折射率: 104.7896 cm^3
• 极化性: 38.116955 Å^3
• 极化表面积: 74.69 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: 0
• Log P: 0.03
• LOG S: -3.22
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3