N-cycloheptyl-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 648533
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1cnccc1)C1CCCCCC1
• Canonical SMILES: O=C(N(C1CCCCCC1)Cc1cccnc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c25-18-9-12-23(20(27)22-18)13-10-19(26)24(15-16-6-5-11-21-14-16)17-7-3-1-2-4-8-17/h5-6,9,11-12,14,17H,1-4,7-8,10,13,15H2,(H,22,25,27)
• InChIKey: KSTBISCIKOWYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-cycloheptyl-3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-cycloheptyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4021432
• LogD (pH = 7.4): 1.4715598
• Log P: 1.4744306
• 摩尔折射率: 101.3365 cm^3
• 极化性: 38.99849 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.49
• LOG S: -1.88
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 6