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

• ChemBase编号: 405657
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-11(2)15-10-21(7-6-16(23)22(15)8-13-4-5-13)9-14-12(3)19-18(25)20-17(14)24/h11,13,15H,4-10H2,1-3H3,(H2,19,20,24,25)
• InChIKey: RLMZFVOUWLZMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.951001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2044685
• LogD (pH = 7.4): -0.43185198
• Log P: 0.3257603
• 摩尔折射率: 95.434 cm^3
• 极化性: 36.63832 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: 2.2
• LOG S: -3.62
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5