N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 644079
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nc2c(c1NCC1CN(CC1)CCOC)CCNC2)c1cnccc1
• Canonical SMILES: COCCN1CCC(C1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H28N6O/c1-27-10-9-26-8-5-15(14-26)11-23-20-17-4-7-22-13-18(17)24-19(25-20)16-3-2-6-21-12-16/h2-3,6,12,15,22H,4-5,7-11,13-14H2,1H3,(H,23,24,25)
• InChIKey: RLIAJKNEYRIMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.672117
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7381177
• LogD (pH = 7.4): -1.3035773
• Log P: 1.030766
• 摩尔折射率: 119.132 cm^3
• 极化性: 41.520203 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -0.72
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7