4-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 634202
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2n[nH]cc2C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H24N6/c1-11-10-19-22-15(11)12-6-8-23(9-7-12)16-13-4-2-3-5-14(13)20-17(18)21-16/h10,12H,2-9H2,1H3,(H,19,22)(H2,18,20,21)
• InChIKey: PQDXMRPNSVRIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 16.36377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4584768
• LogD (pH = 7.4): 2.7791443
• Log P: 3.1469448
• 摩尔折射率: 94.2855 cm^3
• 极化性: 33.86413 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.58
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2