2,4-dimethyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 361218
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-13-17(10-20-14(2)22-13)18(24)21-9-15-6-8-23(11-15)12-16-5-3-4-7-19-16/h3-5,7,10,15H,6,8-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: HNKWRDHFWRAJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.606917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.604018
• LogD (pH = 7.4): 0.081965216
• Log P: 0.5074204
• 摩尔折射率: 93.4161 cm^3
• 极化性: 35.445267 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.55
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5