1-[2-(dimethylamino)-4-[(1,4-dioxan-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 318402
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1c(nc2c(c1NCC1OCCOC1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1COCCO1)N(C)C
• InChI: InChI=1S/C16H25N5O3/c1-11(22)21-5-4-13-14(9-21)18-16(20(2)3)19-15(13)17-8-12-10-23-6-7-24-12/h12H,4-10H2,1-3H3,(H,17,18,19)
• InChIKey: JNNKEUDGNBYUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[(1,4-dioxan-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[(1,4-dioxan-2-ylmethyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-(1,4-dioxan-2-ylmethyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.469635
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5865562
• LogD (pH = 7.4): -0.027524684
• Log P: -0.012256395
• 摩尔折射率: 92.9937 cm^3
• 极化性: 34.107983 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4