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

• ChemBase编号: 440980
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nc2c(c1NCCC1OCCCC1)CCNC2)c1ncccc1
• Canonical SMILES: C1CCC(OC1)CCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-3-9-21-16(6-1)19-23-17-13-20-10-8-15(17)18(24-19)22-11-7-14-5-2-4-12-25-14/h1,3,6,9,14,20H,2,4-5,7-8,10-13H2,(H,22,23,24)
• InChIKey: HHQDCIWJXHZERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27285364
• LogD (pH = 7.4): 1.4819523
• Log P: 2.2594316
• 摩尔折射率: 109.8683 cm^3
• 极化性: 38.157784 Å^3
• 极化表面积: 71.96 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: 0.62
• LOG S: -1.2
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5