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

• ChemBase编号: 330805
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C[C@@H]([C@H](C1)Nc1ncccn1)C(C)C)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1ncccn1)C1CCN(CC1)C(=O)C(C)C)C
• InChI: InChI=1S/C20H33N5O/c1-14(2)17-12-25(13-18(17)23-20-21-8-5-9-22-20)16-6-10-24(11-7-16)19(26)15(3)4/h5,8-9,14-18H,6-7,10-13H2,1-4H3,(H,21,22,23)/t17-,18+/m1/s1
• InChIKey: SIZDACMAEWKFKQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[(3S,4R)-3-(propan-2-yl)-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-isopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: N-[(3R*,4S*)-1-(1-isobutyryl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.53113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4749498
• LogD (pH = 7.4): -0.09957485
• Log P: 1.87628
• 摩尔折射率: 105.9375 cm^3
• 极化性: 40.42067 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5