1-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 733075
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H23N5O3/c1-14-13-19-6-3-15(14)21-7-2-8-22(12-11-21)17(25)5-10-23-9-4-16(24)20-18(23)26/h3-4,6,9,13H,2,5,7-8,10-12H2,1H3,(H,20,24,26)
• InChIKey: PZYKYEWQEHOWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.857274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1667502
• LogD (pH = 7.4): -1.1083896
• Log P: -0.5746572
• 摩尔折射率: 97.5639 cm^3
• 极化性: 36.408768 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.9
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4