2-(dimethylamino)-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 788446
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cnc(nc1C)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C19H24N6O2/c1-13-16(10-21-19(22-13)24(2)3)18(27)25(11-14-5-4-8-20-9-14)12-15-6-7-17(26)23-15/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,23,26)/t15-/m0/s1
• InChIKey: DSJKBCITRHKITA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4807205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.008132961
• LogD (pH = 7.4): 0.08033949
• Log P: 0.08136145
• 摩尔折射率: 102.975 cm^3
• 极化性: 38.214764 Å^3
• 极化表面积: 91.32 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: -1.15
• LOG S: -0.91
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6