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

• ChemBase编号: 844273
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(nc2c(C(NC3CCN(CC3)CC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1CCN(CC1)CC
• InChI: InChI=1S/C21H35N5O/c1-2-25-10-8-17(9-11-25)23-19-4-3-5-20-18(19)14-22-21(24-20)26-12-6-16(15-27)7-13-26/h14,16-17,19,23,27H,2-13,15H2,1H3
• InChIKey: MOZGOJIQAKMVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(1-ethylpiperidin-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{5-[(1-ethylpiperidin-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• 别名: (1-{5-[(1-ethyl-4-piperidinyl)amino]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7546077
• LogD (pH = 7.4): -1.2337922
• Log P: 1.4198974
• 摩尔折射率: 110.8449 cm^3
• 极化性: 42.388496 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.05
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4