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

• ChemBase编号: 361399
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)[C@@H](NC)C)CC1)C)N1CCOCC1
• Canonical SMILES: CN[C@H](C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-13(19-3)18(24)23-6-4-15(5-7-23)16-12-17(21-14(2)20-16)22-8-10-25-11-9-22/h12-13,15,19H,4-11H2,1-3H3/t13-/m0/s1
• InChIKey: CXTVJBDEQUTAOX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(methylamino)propan-1-one
• IUPAC传统名: (2S)-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(methylamino)propan-1-one
• 别名: (2S)-N-methyl-1-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-oxo-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4474895
• LogD (pH = 7.4): -0.4927399
• Log P: 1.0358042
• 摩尔折射率: 98.3805 cm^3
• 极化性: 37.360603 Å^3
• 极化表面积: 70.59 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: 1
• Log P: -0.21
• LOG S: -2.86
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4