(2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 690779
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(cc(ncn1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)N1CCCC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H27N7O/c20-16(9-15-11-21-12-22-15)19(27)26-7-3-14(4-8-26)17-10-18(24-13-23-17)25-5-1-2-6-25/h10-14,16H,1-9,20H2,(H,21,22)/t16-/m0/s1
• InChIKey: YHVNAWMGEQHDEK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: ((1S)-1-(1H-imidazol-4-ylmethyl)-2-oxo-2-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5271351
• LogD (pH = 7.4): -0.36327845
• Log P: 0.21523881
• 摩尔折射率: 104.444 cm^3
• 极化性: 39.468494 Å^3
• 极化表面积: 104.03 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.07
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5