1-benzyl-4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-6-ol

• ChemBase编号: 625497
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(nc(cc1N1CC(CN(Cc2ccccc2)CC1)O)C)N1CCCC1
• Canonical SMILES: OC1CN(CCN(C1)c1cc(C)nc(n1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-17-13-20(23-21(22-17)25-9-5-6-10-25)26-12-11-24(15-19(27)16-26)14-18-7-3-2-4-8-18/h2-4,7-8,13,19,27H,5-6,9-12,14-16H2,1H3
• InChIKey: ICVZTKPOTRBYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.387761
• LogD (pH = 7.4): 1.6722528
• Log P: 3.017492
• 摩尔折射率: 110.5967 cm^3
• 极化性: 41.27255 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 3.04
• LOG S: -3.47
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4