N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 657801
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1cc2c(nc1)CCC2
• Canonical SMILES: Nc1nc(NCc2cnc3c(c2)CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C16H20N6/c17-16-21-14-9-18-5-4-12(14)15(22-16)20-8-10-6-11-2-1-3-13(11)19-7-10/h6-7,18H,1-5,8-9H2,(H3,17,20,21,22)
• InChIKey: OFWWORGVGBHSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.333872
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6904935
• LogD (pH = 7.4): 0.41092
• Log P: 1.0349426
• 摩尔折射率: 88.8245 cm^3
• 极化性: 32.22983 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: 0.08
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 3