N1-(pyridin-3-yl)-N3-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]propane-1,3-diamine

• ChemBase编号: 828039
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1c(nc2c(c1NCCCNc1cnccc1)CCNC2)c1ccncc1
• Canonical SMILES: C(CNc1nc(nc2c1CCNC2)c1ccncc1)CNc1cccnc1
• InChI: InChI=1S/C20H23N7/c1-3-16(13-22-7-1)24-8-2-9-25-20-17-6-12-23-14-18(17)26-19(27-20)15-4-10-21-11-5-15/h1,3-5,7,10-11,13,23-24H,2,6,8-9,12,14H2,(H,25,26,27)
• InChIKey: ALBMBTLDPQHEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(pyridin-3-yl)-N3-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
• IUPAC传统名: N1-(pyridin-3-yl)-N3-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
• 别名: N-pyridin-3-yl-N'-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6164728
• LogD (pH = 7.4): 0.4476227
• Log P: 1.2529345
• 摩尔折射率: 119.5105 cm^3
• 极化性: 40.66062 Å^3
• 极化表面积: 87.65 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: 5
• 质子供体: 3
• Log P: -0.76
• LOG S: -1.49
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 7