2-amino-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 746044
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1c(N2CC(CNC(=O)C(N)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C(N)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H23N5O2/c1-14(2,15)13(21)16-7-10-4-5-19(9-10)11-6-12(20)18(3)17-8-11/h6,8,10H,4-5,7,9,15H2,1-3H3,(H,16,21)
• InChIKey: KVNRMNZVBARYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 2-amino-2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 2-methyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}alaninamide

理论计算性质

JChem

• Acid pKa: 15.493916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.016356
• LogD (pH = 7.4): -2.492428
• Log P: -1.23266
• 摩尔折射率: 82.0625 cm^3
• 极化性: 30.653955 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.26
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4