5-[4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 384305
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1cnc(nc1)NC)CC2)NC1CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCc2c(CC1)ncnc2NC1CCC1
• InChI: InChI=1S/C18H23N7O/c1-19-18-20-9-12(10-21-18)17(26)25-7-5-14-15(6-8-25)22-11-23-16(14)24-13-3-2-4-13/h9-11,13H,2-8H2,1H3,(H,19,20,21)(H,22,23,24)
• InChIKey: PNDKMLGBAGLWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(cyclobutylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine
• 别名: N-cyclobutyl-7-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 极化性: 36.600014 Å^3
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.818288
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.581322
• LogD (pH = 7.4): 0.6352629
• Log P: 0.63599676
• 摩尔折射率: 102.8171 cm^3

Provided by Chembridge

• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.15