1-(2-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 843860
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(N2CCC(CCN3C(=O)CCC3)CC2)ncc(c1N(C)C)C
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C18H29N5O/c1-14-13-19-18(20-17(14)21(2)3)23-11-7-15(8-12-23)6-10-22-9-4-5-16(22)24/h13,15H,4-12H2,1-3H3
• InChIKey: QQAYNEMFJSKQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2827977
• LogD (pH = 7.4): 2.2736046
• Log P: 2.360407
• 摩尔折射率: 98.9938 cm^3
• 极化性: 36.273685 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5