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

• ChemBase编号: 711873
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-12(2)16-11-23(8-4-7-22(16)10-14-5-6-14)17(24)9-15-13(3)20-19(26)21-18(15)25/h12,14,16H,4-11H2,1-3H3,(H2,20,21,25,26)
• InChIKey: BOHHFDXAWZWHFX-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}-6-methyl-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}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.136628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9235165
• LogD (pH = 7.4): -1.7787822
• Log P: -0.0046878653
• 摩尔折射率: 100.2994 cm^3
• 极化性: 38.473663 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: 2.51
• LOG S: -3.99
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5