6-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 852488
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H26N4O3/c1-11(2)14-10-21(7-3-6-20(14)9-12-4-5-12)16(23)13-8-15(22)19-17(24)18-13/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,18,19,22,24)
• InChIKey: QQGRZZZHXQSJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.760443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9952066
• LogD (pH = 7.4): -1.772608
• Log P: -0.6622243
• 摩尔折射率: 91.1621 cm^3
• 极化性: 34.804012 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.44
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4