4-({1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 645657
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)Nc1c(C(=O)O)cncn1)c1ccccc1
• Canonical SMILES: OC(=O)c1cncnc1NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(27)16-8-21-13-22-18(16)23-17-14-9-24-6-7-25(10-14)12-20(17,11-24)15-4-2-1-3-5-15/h1-5,8,13-14,17H,6-7,9-12H2,(H,26,27)(H,21,22,23)
• InChIKey: NZNAPCGABLMDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-({1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}amino)pyrimidine-5-carboxylic acid
• 别名: 4-[(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3178003
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3525229
• LogD (pH = 7.4): -1.1080151
• Log P: -1.1009285
• 摩尔折射率: 104.0467 cm^3
• 极化性: 38.966682 Å^3
• 极化表面积: 81.59 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: 3.68
• LOG S: -2.95
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4