(2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 429136
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CNC(=O)N)CCC1)C)N1CCOCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H26N6O3/c1-12-20-14(9-15(21-12)22-5-7-26-8-6-22)13-3-2-4-23(11-13)16(24)10-19-17(18)25/h9,13H,2-8,10-11H2,1H3,(H3,18,19,25)
• InChIKey: SDESLYMADIHWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.389286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5037758
• LogD (pH = 7.4): -0.1352863
• Log P: -0.12779805
• 摩尔折射率: 97.0785 cm^3
• 极化性: 36.410927 Å^3
• 极化表面积: 113.68 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: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.01
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4