4-{6-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 356058
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(N1CC(c2cc(N3CCOCC3)ncn2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H24N6O2/c1-14-16(10-20-12-21-14)19(26)25-4-2-3-15(11-25)17-9-18(23-13-22-17)24-5-7-27-8-6-24/h9-10,12-13,15H,2-8,11H2,1H3
• InChIKey: BKWGLZQGIXNPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-(6-{1-[(4-methyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.54797214
• LogD (pH = 7.4): 0.59592074
• Log P: 0.5965684
• 摩尔折射率: 102.9002 cm^3
• 极化性: 37.927616 Å^3
• 极化表面积: 84.34 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: 6
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.21
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3