(2S)-2-amino-4-methyl-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 701721
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(cc(ncn1)C1CCN(C(=O)[C@H](CC(C)C)N)CC1)N1CCCC1
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1)CC(C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)11-16(20)19(25)24-9-5-15(6-10-24)17-12-18(22-13-21-17)23-7-3-4-8-23/h12-16H,3-11,20H2,1-2H3/t16-/m0/s1
• InChIKey: GQFKXLPJOZDFMJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-methyl-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: (2S)-2-amino-4-methyl-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pentan-1-one
• 别名: (2S)-4-methyl-1-oxo-1-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2-pentanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8306516
• LogD (pH = 7.4): 0.8407439
• Log P: 1.9016691
• 摩尔折射率: 101.1216 cm^3
• 极化性: 38.57245 Å^3
• 极化表面积: 75.35 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: 1.74
• LOG S: -3.21
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5