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

• ChemBase编号: 654612
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c(nc2c(c1NCCN1CCOCC1)CCNC2)c1ncccc1
• Canonical SMILES: O1CCN(CC1)CCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C18H24N6O/c1-2-5-20-15(3-1)18-22-16-13-19-6-4-14(16)17(23-18)21-7-8-24-9-11-25-12-10-24/h1-3,5,19H,4,6-13H2,(H,21,22,23)
• InChIKey: HMEQTAUFRPKMMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.27782
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3406124
• LogD (pH = 7.4): 0.33744714
• Log P: 1.1576949
• 摩尔折射率: 109.2408 cm^3
• 极化性: 37.841564 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -0.03
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5