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

• ChemBase编号: 549976
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-9(2)14-16-6-12(10(3)17-14)15(21)18-5-4-11(8-19)13(20)7-18/h6,9,11,13,19-20H,4-5,7-8H2,1-3H3/t11-,13-/m1/s1
• InChIKey: KPRXTIBHBMSANA-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-piperidinol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.5
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.046706263
• LogD (pH = 7.4): -0.046594135
• Log P: -0.046592664
• 摩尔折射率: 79.8164 cm^3
• 极化性: 30.192299 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.4344
• 质子受体: 5