N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 629813
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(c2c(ncn1)CNCC2)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCC2)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C19H24N4/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)23-19-17-8-9-20-11-18(17)21-12-22-19/h6-7,10,12-13,20H,2-5,8-9,11H2,1H3,(H,21,22,23)
• InChIKey: UZSDDVGKBVGYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.35517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1038202
• LogD (pH = 7.4): 2.8199344
• Log P: 3.3899827
• 摩尔折射率: 95.7786 cm^3
• 极化性: 35.683365 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.26
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3