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

• ChemBase编号: 521686
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c(c2c(nc1N)CNCC2)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Nc1nc(NCC(c2cccnc2)N2CCOCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H25N7O/c19-18-23-15-11-21-5-3-14(15)17(24-18)22-12-16(13-2-1-4-20-10-13)25-6-8-26-9-7-25/h1-2,4,10,16,21H,3,5-9,11-12H2,(H3,19,22,23,24)
• InChIKey: QZJJQNCEPPCARY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.342413
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.9146733
• LogD (pH = 7.4): -0.6190047
• Log P: 0.013252239
• 摩尔折射率: 103.1309 cm^3
• 极化性: 38.292057 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 3
• Log P: -0.7
• LOG S: 0.45
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5