[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 610006
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)CO)nc(ccn1)NC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1nccc(n1)NC
• InChI: InChI=1S/C17H29N5O2/c1-18-16-2-5-19-17(20-16)22-9-14(15(10-22)12-24)8-21-6-3-13(11-23)4-7-21/h2,5,13-15,23-24H,3-4,6-12H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: QTQOGWFJJWRGFL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• 别名: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.140513
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.57059
• LogD (pH = 7.4): -1.9968255
• Log P: -0.2632928
• 摩尔折射率: 98.0173 cm^3
• 极化性: 36.076984 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.99
• LOG S: -1.48
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6