N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 629512
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CCC1)CC(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H25N5O2/c1-24(13-9-17-7-2-3-10-21-17)20-16(6-4-11-22-20)14-23-18(26)15-25-12-5-8-19(25)27/h2-4,6-7,10-11H,5,8-9,12-15H2,1H3,(H,23,26)
• InChIKey: KSEUNNKDEIWHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.961648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3915265
• LogD (pH = 7.4): 0.54295975
• Log P: 0.57337093
• 摩尔折射率: 103.7888 cm^3
• 极化性: 39.296394 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.03
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8