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

• ChemBase编号: 688375
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(cc(C2CN(C(=O)CNC(=O)N)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H24N6O3/c17-16(24)18-9-15(23)22-3-1-2-12(10-22)13-8-14(20-11-19-13)21-4-6-25-7-5-21/h8,11-12H,1-7,9-10H2,(H3,17,18,24)
• InChIKey: ZGUWJIQKHHKWPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9528692
• LogD (pH = 7.4): -0.90494204
• Log P: -0.9042946
• 摩尔折射率: 92.4541 cm^3
• 极化性: 34.655228 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: -1.62
• LOG S: -1.67
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4