{1-[5-(cyclobutylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol

• ChemBase编号: 448036
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc2c(C(NC3CCC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1CCC1
• InChI: InChI=1S/C18H28N4O/c23-12-13-7-9-22(10-8-13)18-19-11-15-16(20-14-3-1-4-14)5-2-6-17(15)21-18/h11,13-14,16,20,23H,1-10,12H2
• InChIKey: XWXRZDAHFDOWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(cyclobutylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[5-(cyclobutylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol
• 别名: {1-[5-(cyclobutylamino)-5,6,7,8-tetrahydro-2-quinazolinyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1898097
• LogD (pH = 7.4): 0.060015026
• Log P: 1.9464166
• 摩尔折射率: 92.4574 cm^3
• 极化性: 35.336372 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.63
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4