N4-[2-(morpholin-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 416309
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: n1c(c2c(nc1N)CNCC2)NCCN1CCOCC1
• Canonical SMILES: Nc1nc(NCCN2CCOCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C13H22N6O/c14-13-17-11-9-15-2-1-10(11)12(18-13)16-3-4-19-5-7-20-8-6-19/h15H,1-9H2,(H3,14,16,17,18)
• InChIKey: NINLEIPSMGEKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(morpholin-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(morpholin-4-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.343227
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7297966
• LogD (pH = 7.4): -1.2012459
• Log P: -0.5533155
• 摩尔折射率: 81.005 cm^3
• 极化性: 29.609398 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: 0.38
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4