2-(ethylamino)-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 712048
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1CCN(CC1)CCc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-2-21-20-22-14-17(15-23-20)19(26)24-18-9-12-25(13-10-18)11-8-16-6-4-3-5-7-16/h3-7,14-15,18H,2,8-13H2,1H3,(H,24,26)(H,21,22,23)
• InChIKey: CSNJTKPXSJMLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(2-phenylethyl)-4-piperidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.821001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4340197
• LogD (pH = 7.4): 0.23045325
• Log P: 1.6723644
• 摩尔折射率: 106.4045 cm^3
• 极化性: 39.402916 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.02
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7