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

• ChemBase编号: 760246
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O3/c1-12-14(16(25)22-4-3-13(11-23)15(24)10-22)9-18-17(19-12)21-7-5-20(2)6-8-21/h9,13,15,23-24H,3-8,10-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: HALJGUVAONHMQC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.811006
• LogD (pH = 7.4): -1.3412938
• Log P: -1.141639
• 摩尔折射率: 96.4153 cm^3
• 极化性: 35.900364 Å^3
• 极化表面积: 93.03 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: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: -2.02
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3