(3R,4R)-4-(4-methylpiperazin-1-yl)-1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 501801
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C17H30N6O/c1-13(2)20-16-10-17(19-12-18-16)23-5-4-14(15(24)11-23)22-8-6-21(3)7-9-22/h10,12-15,24H,4-9,11H2,1-3H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: GPFAYPXNTCGBOH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[6-(isopropylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[6-(isopropylamino)-4-pyrimidinyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207205
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2661757
• LogD (pH = 7.4): -0.31793395
• Log P: 0.7764865
• 摩尔折射率: 99.7374 cm^3
• 极化性: 36.966694 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 0.89
• LOG S: -1.39
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4