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

• ChemBase编号: 670602
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)16-11-22(8-4-7-21(16)10-15-5-6-15)17(24)12-23-9-14(3)18(25)20-19(23)26/h9,13,15-16H,4-8,10-12H2,1-3H3,(H,20,25,26)
• InChIKey: QJGRVVRSLRXKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.155625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5357122
• LogD (pH = 7.4): -1.3372004
• Log P: 0.42488274
• 摩尔折射率: 99.1952 cm^3
• 极化性: 38.473663 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5