4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 325842
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H26N6/c1-13-10-20-24(11-13)12-14-6-8-23(9-7-14)17-15-4-2-3-5-16(15)21-18(19)22-17/h10-11,14H,2-9,12H2,1H3,(H2,19,21,22)
• InChIKey: KLEIACZNXAHQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.694418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4521508
• LogD (pH = 7.4): 2.7721214
• Log P: 3.1400318
• 摩尔折射率: 109.4528 cm^3
• 极化性: 35.703556 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.1
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3