9-(7-methoxy-4-methylquinazolin-2-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 438622
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H25N5O2/c1-13-15-5-4-14(26-3)12-16(15)22-18(21-13)24-9-6-19(7-10-24)17(25)20-8-11-23(19)2/h4-5,12H,6-11H2,1-3H3,(H,20,25)
• InChIKey: PJTGAPPDHZGPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(7-methoxy-4-methylquinazolin-2-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(7-methoxy-4-methylquinazolin-2-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(7-methoxy-4-methylquinazolin-2-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.830841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14959513
• LogD (pH = 7.4): 1.088804
• Log P: 1.1637365
• 摩尔折射率: 100.5552 cm^3
• 极化性: 39.3128 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2