(2R,6S)-2,6-dimethyl-4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)morpholine

• ChemBase编号: 325997
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H27N5O2/c1-13-11-23(12-14(2)26-13)16-5-9-22(10-6-16)18(25)17-15(3)21-19-20-7-4-8-24(17)19/h4,7-8,13-14,16H,5-6,9-12H2,1-3H3/t13-,14+
• InChIKey: KBEPWFRXOCUNJU-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)morpholine
• 别名: 3-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.721355
• LogD (pH = 7.4): -0.9520201
• Log P: -0.20188566
• 摩尔折射率: 101.4936 cm^3
• 极化性: 38.047745 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.4
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2