1-{4-[(3R,4S)-3-[(6-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 552351
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C[C@@H]([C@H](C1)Nc1ncnc(c1)C)C(C)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ncnc(c1)N[C@H]1CN(C[C@@H]1C(C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H31N5O/c1-13(2)17-10-24(16-5-7-23(8-6-16)15(4)25)11-18(17)22-19-9-14(3)20-12-21-19/h9,12-13,16-18H,5-8,10-11H2,1-4H3,(H,20,21,22)/t17-,18+/m1/s1
• InChIKey: VBCJJXVPAJLJFC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4S)-3-[(6-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-isopropyl-4-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}ethanone
• 别名: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-6-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.837814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.088279
• LogD (pH = 7.4): -1.3887104
• Log P: 0.67979944
• 摩尔折射率: 101.6951 cm^3
• 极化性: 38.497448 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4