N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 484257
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(ncc(C(=O)NCC2CN(CC(C)C)CC2)cn1)c1cnccc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)12-24-7-5-15(13-24)8-23-19(25)17-10-21-18(22-11-17)16-4-3-6-20-9-16/h3-4,6,9-11,14-15H,5,7-8,12-13H2,1-2H3,(H,23,25)
• InChIKey: GWIICRHVWKGCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.095661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0824332
• LogD (pH = 7.4): -0.9314956
• Log P: 1.4889745
• 摩尔折射率: 109.2651 cm^3
• 极化性: 38.13059 Å^3
• 极化表面积: 71.01 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: 1.73
• LOG S: -3.15
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6