5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 858598
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-13(2)17-12-24(9-5-8-23(17)11-15-6-7-15)20(26)16-10-21-18(14(3)4)22-19(16)25/h10,13-15,17H,5-9,11-12H2,1-4H3,(H,21,22,25)
• InChIKey: TZLCQPKASJEVNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-isopropyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.873741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4435738
• LogD (pH = 7.4): -0.20804285
• Log P: 1.0167459
• 摩尔折射率: 102.5129 cm^3
• 极化性: 39.81069 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: 1.76
• LOG S: -3.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5