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

• ChemBase编号: 378661
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)15-11-20(6-3-7-21(15)9-13-4-5-13)10-14-8-18-17(23)19-16(14)22/h8,12-13,15H,3-7,9-11H2,1-2H3,(H2,18,19,22,23)
• InChIKey: INEOXGDSSXVBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9514203
• LogD (pH = 7.4): -2.1685412
• Log P: -0.34333634
• 摩尔折射率: 90.0998 cm^3
• 极化性: 35.087555 Å^3
• 极化表面积: 64.68 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: 2.14
• LOG S: -3.36
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5