4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 770719
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCCC1)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-5-9-19(10-6-2)11-7-8-12-23(19)17(24)16-13-15(14(3)4)21-18(20)22-16/h5-6,13-14H,1-2,7-12H2,3-4H3,(H2,20,21,22)
• InChIKey: QSBOZZLVAKUOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[2,2-bis(prop-2-en-1-yl)piperidine-1-carbonyl]-6-isopropylpyrimidin-2-amine
• 别名: 4-[(2,2-diallylpiperidin-1-yl)carbonyl]-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.129753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8316066
• LogD (pH = 7.4): 3.832049
• Log P: 3.8320546
• 摩尔折射率: 99.1986 cm^3
• 极化性: 37.00925 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6