2-methyl-8-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 656597
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H31N5/c1-15-21-17-6-10-20-9-5-16(17)18(22-15)24-12-4-8-19(14-24)7-3-11-23(2)13-19/h20H,3-14H2,1-2H3
• InChIKey: ZPHBMBSPYPPVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-8-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2,8-diazaspiro[5.5]undecane
• 别名: 2-methyl-4-(8-methyl-2,8-diazaspiro[5.5]undec-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.300912
• LogD (pH = 7.4): -1.4036986
• Log P: 2.2841654
• 摩尔折射率: 100.2062 cm^3
• 极化性: 37.933468 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.44
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 1