1-methyl-4-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane

• ChemBase编号: 594809
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H24N6/c1-23-8-3-9-24(11-10-23)18-15-5-7-20-13-16(15)21-17(22-18)14-4-2-6-19-12-14/h2,4,6,12,20H,3,5,7-11,13H2,1H3
• InChIKey: AQCDDKYNGUFSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.770779
• LogD (pH = 7.4): -0.23687238
• Log P: 1.6084946
• 摩尔折射率: 107.6695 cm^3
• 极化性: 37.151463 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.83
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2