1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 745961
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(C(=O)N2CCN(Cc3sccc3)CCC2)c(nc(nc1)C(C)C)C
• Canonical SMILES: CC(c1ncc(c(n1)C)C(=O)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C19H26N4OS/c1-14(2)18-20-12-17(15(3)21-18)19(24)23-8-5-7-22(9-10-23)13-16-6-4-11-25-16/h4,6,11-12,14H,5,7-10,13H2,1-3H3
• InChIKey: NSFDIOVMOZBXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5729034
• LogD (pH = 7.4): 2.2736099
• Log P: 2.727264
• 摩尔折射率: 102.4294 cm^3
• 极化性: 38.681858 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4