{4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]morpholin-2-yl}methanamine

• ChemBase编号: 453128
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C16H25N5O2/c1-12-14(15(22)21-7-8-23-13(9-17)11-21)10-18-16(19-12)20-5-3-2-4-6-20/h10,13H,2-9,11,17H2,1H3
• InChIKey: JNHQFPFYJMBGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]morpholin-2-yl}methanamine
• 别名: ({4-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7564914
• LogD (pH = 7.4): -1.4747806
• Log P: 0.16057688
• 摩尔折射率: 89.3967 cm^3
• 极化性: 33.484234 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 0.06
• LOG S: -2.89
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3