2-[ethyl(methyl)amino]-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 637653
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)CN(CC)C)NC
• Canonical SMILES: CCN(CC(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H28N6O2/c1-4-22(3)12-15(25)24-10-7-14-13(11-24)16(21-18(19-2)20-14)17(26)23-8-5-6-9-23/h4-12H2,1-3H3,(H,19,20,21)
• InChIKey: FGLFIPYODIMQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• 别名: 6-{[ethyl(methyl)amino]acetyl}-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4774466
• LogD (pH = 7.4): -0.7520512
• Log P: -0.2227507
• 摩尔折射率: 102.6262 cm^3
• 极化性: 37.764854 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.15
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5