4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 506376
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)nc(nc2c1CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C25H33N5O/c31-24(30-18-6-4-10-20(30)14-13-19-9-3-5-15-26-19)23-21-11-1-2-12-22(21)27-25(28-23)29-16-7-8-17-29/h3,5,9,15,20H,1-2,4,6-8,10-14,16-18H2
• InChIKey: VHAPCAJLRHEBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-({2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}carbonyl)-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.228963
• LogD (pH = 7.4): 4.2758217
• Log P: 4.2764554
• 摩尔折射率: 123.3962 cm^3
• 极化性: 46.494293 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -6.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5