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

• ChemBase编号: 653841
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc2c1CCNC2)C)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nc(NCC(c2cccnc2)N2CCOCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C19H26N6O/c1-14-23-17-12-21-6-4-16(17)19(24-14)22-13-18(15-3-2-5-20-11-15)25-7-9-26-10-8-25/h2-3,5,11,18,21H,4,6-10,12-13H2,1H3,(H,22,23,24)
• InChIKey: SFXYVSVVMVCABB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.323862
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2058198
• LogD (pH = 7.4): 0.095385954
• Log P: 0.71379364
• 摩尔折射率: 103.1089 cm^3
• 极化性: 38.912228 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: -0.53
• LOG S: 0.45
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5