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

• ChemBase编号: 517436
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N1CCC2(N=C(NC2=O)N)CC1
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)c1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C17H26N8O/c1-24(2)16-20-12-4-8-19-7-3-11(12)13(21-16)25-9-5-17(6-10-25)14(26)22-15(18)23-17/h19H,3-10H2,1-2H3,(H3,18,22,23,26)
• InChIKey: ROESOSYCIBKABM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101868
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.4789293
• LogD (pH = 7.4): -2.0244727
• Log P: 0.14018022
• 摩尔折射率: 101.3019 cm^3
• 极化性: 37.052643 Å^3
• 极化表面积: 111.77 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: 3
• Log P: 0.08
• LOG S: -3.19
• 极化表面积: 111.77 Å^2
• 可自由旋转的化学键: 2