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

• ChemBase编号: 580170
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14(2)16-13-23(9-3-8-22(16)12-15-4-5-15)18(25)7-11-21-10-6-17(24)20-19(21)26/h6,10,14-16H,3-5,7-9,11-13H2,1-2H3,(H,20,24,26)
• InChIKey: KGJIQOSJCXSCCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.018681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.700941
• LogD (pH = 7.4): -1.5307282
• Log P: 0.123420276
• 摩尔折射率: 99.5375 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.84
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6