3-{1-[2-(methylamino)pyrimidin-5-yl]-N-(2-phenylethyl)formamido}propanamide

• ChemBase编号: 546045
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(c1cnc(nc1)NC)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CCc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C17H21N5O2/c1-19-17-20-11-14(12-21-17)16(24)22(10-8-15(18)23)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,18,23)(H,19,20,21)
• InChIKey: KHBNMGAXHDALSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylamino)pyrimidin-5-yl]-N-(2-phenylethyl)formamido}propanamide
• IUPAC传统名: 3-{1-[2-(methylamino)pyrimidin-5-yl]-N-(2-phenylethyl)formamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-2-(methylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.407814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4203859
• LogD (pH = 7.4): 0.4204786
• Log P: 0.42047977
• 摩尔折射率: 93.7077 cm^3
• 极化性: 34.382286 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.45
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 8