N-[(4-phenyloxan-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 539948
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c(ncnc1CCNCC2)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-2-4-16(5-3-1)20(8-12-25-13-9-20)14-22-19-17-6-10-21-11-7-18(17)23-15-24-19/h1-5,15,21H,6-14H2,(H,22,23,24)
• InChIKey: KGBFJWHKDMPVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2171315
• LogD (pH = 7.4): -0.116348125
• Log P: 1.9672848
• 摩尔折射率: 101.751 cm^3
• 极化性: 38.211273 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 2.13
• LOG S: -2.48
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4