(2R)-2-amino-3-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 792878
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)[C@H](N)C(C)C)CC1)C)N1CCOCC1
• Canonical SMILES: CC([C@H](C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)N)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)18(20)19(25)24-6-4-15(5-7-24)16-12-17(22-14(3)21-16)23-8-10-26-11-9-23/h12-13,15,18H,4-11,20H2,1-3H3/t18-/m1/s1
• InChIKey: GZZJDIVYFKFZAM-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: (2R)-2-amino-3-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: (2R)-3-methyl-1-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-1-oxo-2-butanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6728911
• LogD (pH = 7.4): 0.37355652
• Log P: 1.5180129
• 摩尔折射率: 102.6015 cm^3
• 极化性: 39.198402 Å^3
• 极化表面积: 84.58 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: 0.43
• LOG S: -2.2
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4