N4-methyl-N4-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 729121
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(nc(nc2c1CCNCC2)N)N(CC1OCCC1)C
• Canonical SMILES: Nc1nc(N(CC2CCCO2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C14H23N5O/c1-19(9-10-3-2-8-20-10)13-11-4-6-16-7-5-12(11)17-14(15)18-13/h10,16H,2-9H2,1H3,(H2,15,17,18)
• InChIKey: SVIXUTQDYVXAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-methyl-N4-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-methyl-N~4~-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.578825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6954083
• LogD (pH = 7.4): -1.234968
• Log P: 0.9374079
• 摩尔折射率: 81.1003 cm^3
• 极化性: 29.84272 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -0.31
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3