N-(2-methoxyethyl)-2-[(propan-2-yl)amino]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 329558
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)NC(C)C)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c1-13(2)21-17-19-10-15(11-20-17)16(23)22(7-8-24-3)12-14-5-4-6-18-9-14/h4-6,9-11,13H,7-8,12H2,1-3H3,(H,19,20,21)
• InChIKey: LOWXYGDDNPTKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[(propan-2-yl)amino]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.864747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66015726
• LogD (pH = 7.4): 0.7314897
• Log P: 0.7325002
• 摩尔折射率: 94.4005 cm^3
• 极化性: 34.805218 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -1.29
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8