2-(ethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 841818
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)NCCN2CC(c3ccccc3)CCC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-2-21-20-23-13-18(14-24-20)19(26)22-10-12-25-11-6-9-17(15-25)16-7-4-3-5-8-16/h3-5,7-8,13-14,17H,2,6,9-12,15H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: QGICJWVCGOYMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(3-phenyl-1-piperidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.702575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59212524
• LogD (pH = 7.4): 1.1813297
• Log P: 2.0002115
• 摩尔折射率: 106.3135 cm^3
• 极化性: 39.40191 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: 1.74
• LOG S: -3.26
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7