5-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 790744
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cnc([nH]c1=O)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H29N5O2/c1-4-25(13-16-7-9-22-10-8-16)17-6-5-11-26(14-17)21(28)18-12-23-19(15(2)3)24-20(18)27/h7-10,12,15,17H,4-6,11,13-14H2,1-3H3,(H,23,24,27)
• InChIKey: UKBILSOTQXGPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)-2-isopropyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.085476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.572306
• LogD (pH = 7.4): 0.16857085
• Log P: 0.92162603
• 摩尔折射率: 108.6756 cm^3
• 极化性: 41.865437 Å^3
• 极化表面积: 77.9 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: 0.44
• LOG S: -1.07
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6