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

• ChemBase编号: 409009
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1c(N2CC(CNC(=O)CCN(C(C)C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCN(C(C)C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H29N5O2/c1-13(2)20(3)7-6-16(23)18-10-14-5-8-22(12-14)15-9-17(24)21(4)19-11-15/h9,11,13-14H,5-8,10,12H2,1-4H3,(H,18,23)
• InChIKey: BXCGNGUGOPZGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.49
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: -0.55

JChem

• 摩尔折射率: 96.7914 cm^3
• 极化性: 36.16169 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.94752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.832189
• LogD (pH = 7.4): -2.6942937
• Log P: -0.40816617