2-amino-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 547185
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CN)CC1)C)N1CCOCC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c1-12-18-14(10-15(19-12)20-6-8-23-9-7-20)13-2-4-21(5-3-13)16(22)11-17/h10,13H,2-9,11,17H2,1H3
• InChIKey: BQMWHGGMUQCJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: (2-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8066707
• LogD (pH = 7.4): -0.6932239
• Log P: 0.11940748
• 摩尔折射率: 89.112 cm^3
• 极化性: 33.687595 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: -0.79
• LOG S: -2.17
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3