N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 338304
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(ncc(C(=O)NCCN2CC(CC2)c2ccccc2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-22(20-14-25-21(26-15-20)18-7-4-9-23-13-18)24-10-12-27-11-8-19(16-27)17-5-2-1-3-6-17/h1-7,9,13-15,19H,8,10-12,16H2,(H,24,28)
• InChIKey: URVKSGWQOYZOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.082255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5708405
• LogD (pH = 7.4): 1.2277884
• Log P: 2.0915437
• 摩尔折射率: 120.0783 cm^3
• 极化性: 42.129745 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.24
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6