7-(1-aminocyclobutanecarbonyl)-N,N-dimethyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 568955
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C1(N)CCC1)CC2)N(C)C
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-24(2)17-13-7-11-25(18(26)19(20)8-5-9-19)12-15(13)22-16(23-17)14-6-3-4-10-21-14/h3-4,6,10H,5,7-9,11-12,20H2,1-2H3
• InChIKey: XSRSUIVLJWLBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-aminocyclobutanecarbonyl)-N,N-dimethyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(1-aminocyclobutanecarbonyl)-N,N-dimethyl-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(1-aminocyclobutyl)carbonyl]-N,N-dimethyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0020205
• LogD (pH = 7.4): 0.66059804
• Log P: 1.7959323
• 摩尔折射率: 111.1596 cm^3
• 极化性: 38.74875 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.16
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3