6-methyl-5-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 645544
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N5O3/c1-12-10-14(4-5-19-12)22-6-3-7-23(9-8-22)16(24)11-15-13(2)20-18(26)21-17(15)25/h4-5,10H,3,6-9,11H2,1-2H3,(H2,20,21,25,26)
• InChIKey: KRQFXLICTAEUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.992289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2289865
• LogD (pH = 7.4): -2.0352662
• Log P: -1.1545078
• 摩尔折射率: 97.8761 cm^3
• 极化性: 36.408825 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.74
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 3