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

• ChemBase编号: 715193
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)NCCN2CC(c3ccccc3)CCC2)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-20-19-22-12-17(13-23-19)18(25)21-9-11-24-10-5-8-16(14-24)15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11,14H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: KEUCYOXPIOGNJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94929844
• LogD (pH = 7.4): 0.8241721
• Log P: 1.6434034
• 摩尔折射率: 101.5649 cm^3
• 极化性: 37.5602 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6