(1-{5-[(2,3-dihydro-1H-inden-2-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol

• ChemBase编号: 524394
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc2c(C(NC3Cc4c(C3)cccc4)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c28-15-16-8-10-27(11-9-16)23-24-14-20-21(6-3-7-22(20)26-23)25-19-12-17-4-1-2-5-18(17)13-19/h1-2,4-5,14,16,19,21,25,28H,3,6-13,15H2
• InChIKey: JVQUFTZZTJLFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(2,3-dihydro-1H-inden-2-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• IUPAC传统名: {1-[5-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol
• 别名: {1-[5-(2,3-dihydro-1H-inden-2-ylamino)-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): -0.014620934
• LogD (pH = 7.4): 1.1270741
• Log P: 3.1490734
• 摩尔折射率: 112.9926 cm^3
• 极化性: 42.936554 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: 2.64
• LOG S: -4.97
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4