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

• ChemBase编号: 518162
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CCC(CCN3C(=O)CCC3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H29N5O2/c1-14-16(13-20-19(21-14)22(2)3)18(26)24-11-7-15(8-12-24)6-10-23-9-4-5-17(23)25/h13,15H,4-12H2,1-3H3
• InChIKey: SIUMUDUWJFTBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-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): 0.5728766
• LogD (pH = 7.4): 0.57383484
• Log P: 0.57384706
• 摩尔折射率: 102.6738 cm^3
• 极化性: 37.9963 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 0.63
• LOG S: -2.36
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5