5-{2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 549783
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cc1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)17-12-23(8-4-7-22(17)11-15-5-6-15)18(24)9-16-10-20-14(3)21-19(16)25/h10,13,15,17H,4-9,11-12H2,1-3H3,(H,20,21,25)
• InChIKey: HQBIHWDBLOSNSY-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}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.107571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7702394
• LogD (pH = 7.4): -1.5891489
• Log P: -0.25744182
• 摩尔折射率: 97.8607 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5