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

• ChemBase编号: 408283
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1c(N2CC(CNC(=O)C3(CC3)N)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1(N)CC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H21N5O2/c1-18-12(20)6-11(8-17-18)19-5-2-10(9-19)7-16-13(21)14(15)3-4-14/h6,8,10H,2-5,7,9,15H2,1H3,(H,16,21)
• InChIKey: BDBFTUNAURQHHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.373873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.125571
• LogD (pH = 7.4): -2.4671562
• Log P: -1.5404786
• 摩尔折射率: 80.1063 cm^3
• 极化性: 29.936424 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: -2.48
• LOG S: -0.52
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4