N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 509458
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C19H25N5O/c1-3-24-10-4-5-15(14-24)13-23(2)19(25)17-11-21-18(22-12-17)16-6-8-20-9-7-16/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3
• InChIKey: JMWMDTUCHRNQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0547392
• LogD (pH = 7.4): -0.44073525
• Log P: 1.2706908
• 摩尔折射率: 109.7672 cm^3
• 极化性: 38.128765 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5