6-ethyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 615630
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(=O)[nH]c(nc1CCN(C2)CC)c1cc(CN(CC2OCCC2)C)ccc1
• Canonical SMILES: CCN1CCc2c(C1)c(=O)[nH]c(n2)c1cccc(c1)CN(CC1CCCO1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-26-10-9-20-19(15-26)22(27)24-21(23-20)17-7-4-6-16(12-17)13-25(2)14-18-8-5-11-28-18/h4,6-7,12,18H,3,5,8-11,13-15H2,1-2H3,(H,23,24,27)
• InChIKey: RCCRWWZHXVTITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3H,5H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
• 别名: 6-ethyl-2-(3-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.306792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.269648
• LogD (pH = 7.4): -0.8352038
• Log P: 1.0410719
• 摩尔折射率: 113.3917 cm^3
• 极化性: 43.029114 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.48
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6