1-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 497224
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1c2c(CN(C(=O)C3CC3)CC2)ncn1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCn1c(C)cc(nc1=O)C)C1CC1
• InChI: InChI=1S/C19H24N6O2/c1-12-9-13(2)25(19(27)23-12)8-6-20-17-15-5-7-24(18(26)14-3-4-14)10-16(15)21-11-22-17/h9,11,14H,3-8,10H2,1-2H3,(H,20,21,22)
• InChIKey: MCNKBVUFPVUKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.059977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.027016275
• LogD (pH = 7.4): 0.05000997
• Log P: 0.05031133
• 摩尔折射率: 104.5322 cm^3
• 极化性: 38.04689 Å^3
• 极化表面积: 90.79 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: -0.33
• LOG S: -2.91
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5