N-({1-[2-(4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 748507
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1(c(=O)[nH]c(cc1=O)C)CCN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCn1c(=O)cc([nH]c1=O)C
• InChI: InChI=1S/C15H22N4O3/c1-11-8-14(21)19(15(22)17-11)7-6-18-5-3-4-13(10-18)9-16-12(2)20/h4,8H,3,5-7,9-10H2,1-2H3,(H,16,20)(H,17,22)
• InChIKey: PHOPKPGMDNBYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(4-methyl-2,6-dioxo-3H-pyrimidin-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.860258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2380173
• LogD (pH = 7.4): -1.5437671
• Log P: -1.0919908
• 摩尔折射率: 84.9668 cm^3
• 极化性: 31.608 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.2
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5