1-[2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 738542
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(Cc2nc(ncc2)C(C)C)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H30N4O/c1-15(2)19-20-10-8-16(21-19)14-23-11-4-3-6-17(23)9-13-22-12-5-7-18(22)24/h8,10,15,17H,3-7,9,11-14H2,1-2H3
• InChIKey: YMBZROPEZRNYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3751881
• LogD (pH = 7.4): 1.9634119
• Log P: 2.255519
• 摩尔折射率: 96.4318 cm^3
• 极化性: 37.358627 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6