N,N-dimethyl-4-(2-phenylmorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 466576
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N1CC(OCC1)c1ccccc1
• Canonical SMILES: CN(c1nc(N2CCOC(C2)c2ccccc2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C20H27N5O/c1-24(2)20-22-17-9-11-21-10-8-16(17)19(23-20)25-12-13-26-18(14-25)15-6-4-3-5-7-15/h3-7,18,21H,8-14H2,1-2H3
• InChIKey: FNZRDZLKTBEPEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41500634
• LogD (pH = 7.4): 0.8609759
• Log P: 3.0215285
• 摩尔折射率: 105.9311 cm^3
• 极化性: 39.42121 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.58
• LOG S: -2.97
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3