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

• ChemBase编号: 645967
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Cc1nc(N(CC2COc3c(O2)cccc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N4O2/c1-13-21-16-8-10-20-9-7-15(16)19(22-13)23(2)11-14-12-24-17-5-3-4-6-18(17)25-14/h3-6,14,20H,7-12H2,1-2H3
• InChIKey: ACWBCVUXPYEXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78284025
• LogD (pH = 7.4): 0.45296574
• Log P: 2.5790493
• 摩尔折射率: 97.5402 cm^3
• 极化性: 37.03311 Å^3

Provided by Chembridge

• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.0