(3S,4R)-3-methoxy-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-amine

• ChemBase编号: 715440
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-9(2)14-17-7-11(10(3)18-14)15(20)19-6-5-12(16)13(8-19)21-4/h7,9,12-13H,5-6,8,16H2,1-4H3/t12-,13+/m1/s1
• InChIKey: QWDPDKQXBYZBJZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-amine
• IUPAC传统名: (3S,4R)-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-3-methoxypiperidin-4-amine
• 别名: (3S*,4R*)-1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-3-methoxypiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8195398
• LogD (pH = 7.4): -1.5888519
• Log P: 0.292824
• 摩尔折射率: 81.2415 cm^3
• 极化性: 31.142124 Å^3
• 极化表面积: 81.34 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: -0.8
• LOG S: -1.96
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3