1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

• ChemBase编号: 402425
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C15H22N4O3/c20-6-5-18-3-4-19(10-13(21)9-18)15(22)12-7-16-14(17-8-12)11-1-2-11/h7-8,11,13,20-21H,1-6,9-10H2
• InChIKey: WZNJQXFGSLQCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
• 别名: 1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.463093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5697422
• LogD (pH = 7.4): -1.1486148
• Log P: -0.9770715
• 摩尔折射率: 81.9226 cm^3
• 极化性: 31.08092 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.14
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4