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

• ChemBase编号: 723765
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Nc1nc(NCC2(CCOCC2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c21-19-24-17-7-11-22-10-6-16(17)18(25-19)23-14-20(8-12-26-13-9-20)15-4-2-1-3-5-15/h1-5,22H,6-14H2,(H3,21,23,24,25)
• InChIKey: VWJFWFOYHQLFTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.599886
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8831995
• LogD (pH = 7.4): -0.3627152
• Log P: 1.8171449
• 摩尔折射率: 106.3974 cm^3
• 极化性: 39.34814 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -2.68
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4