5-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 553930
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)15-11-22(7-3-6-21(15)10-13-4-5-13)16(23)8-14-9-19-18(25)20-17(14)24/h9,12-13,15H,3-8,10-11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: FMZFZNITAFVQDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.988872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1254437
• LogD (pH = 7.4): -1.9809977
• Log P: -0.3621969
• 摩尔折射率: 94.4803 cm^3
• 极化性: 36.63832 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: 1.92
• LOG S: -3.38
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5