N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 684304
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1nc(NCCC2COc3c(O2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N4O2/c1-13-22-16-8-10-20-9-7-15(16)19(23-13)21-11-6-14-12-24-17-4-2-3-5-18(17)25-14/h2-5,14,20H,6-12H2,1H3,(H,21,22,23)
• InChIKey: KDYCMFVFFYESGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3757486
• LogD (pH = 7.4): -0.125278
• Log P: 2.0063133
• 摩尔折射率: 98.1708 cm^3
• 极化性: 37.03364 Å^3
• 极化表面积: 68.3 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: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.23
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 4