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

• ChemBase编号: 361609
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)[C@@H](N)CCC)CC1)C)N1CCOCC1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)N
• InChI: InChI=1S/C19H31N5O2/c1-3-4-16(20)19(25)24-7-5-15(6-8-24)17-13-18(22-14(2)21-17)23-9-11-26-12-10-23/h13,15-16H,3-12,20H2,1-2H3/t16-/m0/s1
• InChIKey: OIWLUMVTQPZKRZ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5863209
• LogD (pH = 7.4): 0.48058048
• Log P: 1.5573515
• 摩尔折射率: 102.7309 cm^3
• 极化性: 39.198402 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 0.62
• LOG S: -2.37
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5