1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 517417
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(nc(cc1N1CC(C(=O)O)(CC2CC2)CCC1)N)N(C)C
• Canonical SMILES: Nc1cc(nc(n1)N(C)C)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C16H25N5O2/c1-20(2)15-18-12(17)8-13(19-15)21-7-3-6-16(10-21,14(22)23)9-11-4-5-11/h8,11H,3-7,9-10H2,1-2H3,(H,22,23)(H2,17,18,19)
• InChIKey: KMDMZXMGODAUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• 别名: 1-[6-amino-2-(dimethylamino)-4-pyrimidinyl]-3-(cyclopropylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1402698
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7002943
• LogD (pH = 7.4): 0.116303675
• Log P: 0.66083765
• 摩尔折射率: 91.5302 cm^3
• 极化性: 33.14113 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 2.96
• LOG S: -3.66
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5