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

• ChemBase编号: 785290
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(nc(nc2c1CCNCC2)C)NC1Cc2c(C1)cccc2
• Canonical SMILES: Cc1nc(NC2Cc3c(C2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N4/c1-12-20-17-7-9-19-8-6-16(17)18(21-12)22-15-10-13-4-2-3-5-14(13)11-15/h2-5,15,19H,6-11H2,1H3,(H,20,21,22)
• InChIKey: CEYRUUCQBWBZLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.607555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6397724
• LogD (pH = 7.4): 0.60574824
• Log P: 2.736252
• 摩尔折射率: 90.9362 cm^3
• 极化性: 33.68674 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -2.77
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 2