8-[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 373447
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)c1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-12-20-16(26)18(23-12)6-10-25(11-7-18)15-13-4-8-19-9-5-14(13)21-17(22-15)24(2)3/h19H,4-11H2,1-3H3,(H,20,23,26)
• InChIKey: YQQOJBCONRXETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.24844
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0499845
• LogD (pH = 7.4): -1.7457384
• Log P: 0.41655907
• 摩尔折射率: 102.5031 cm^3
• 极化性: 37.737568 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.31
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2