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

• ChemBase编号: 495961
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc2c(cn1)C(NCc1cnc(nc1)CC)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1cnc(nc1)CC
• InChI: InChI=1S/C21H30N6O/c1-2-20-23-11-16(12-24-20)10-22-18-4-3-5-19-17(18)13-25-21(26-19)27-8-6-15(14-28)7-9-27/h11-13,15,18,22,28H,2-10,14H2,1H3
• InChIKey: VULUDFRUWUOLOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5578403
• LogD (pH = 7.4): 1.1958355
• Log P: 1.9417571
• 摩尔折射率: 111.1734 cm^3
• 极化性: 41.950996 Å^3
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -4.44
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 5