N-(6-methylpyridazin-3-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 352678
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H](CN2CCCC2)CCC1)Cc1ccc(C(=O)Nc2nnc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(nn1)NC(=O)c1ccc(cc1)CN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C22H29N5O/c1-17-6-11-21(25-24-17)23-22(28)19-9-7-18(8-10-19)15-27-14-4-5-20(27)16-26-12-2-3-13-26/h6-11,20H,2-5,12-16H2,1H3,(H,23,25,28)/t20-/m0/s1
• InChIKey: PYRRQXXJBJUYLW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridazin-3-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(6-methylpyridazin-3-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(6-methylpyridazin-3-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.170628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5205365
• LogD (pH = 7.4): -0.1178267
• Log P: 2.4249191
• 摩尔折射率: 115.5169 cm^3
• 极化性: 42.930355 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6