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

• ChemBase编号: 358322
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)[C@H](N)C)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)[C@H](N)C
• InChI: InChI=1S/C17H27N5O2/c1-12(18)17(23)22-5-3-14(4-6-22)15-11-16(20-13(2)19-15)21-7-9-24-10-8-21/h11-12,14H,3-10,18H2,1-2H3/t12-/m1/s1
• InChIKey: BTCFDLWJTFIWIC-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2R)-2-amino-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: ((1R)-1-methyl-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): -2.4655592
• LogD (pH = 7.4): -0.38601452
• Log P: 0.64390326
• 摩尔折射率: 93.6059 cm^3
• 极化性: 35.523632 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: -0.44
• LOG S: -2.57
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3