N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 861820
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1c2c(CCO1)cccc2
• Canonical SMILES: Nc1nc(NCC2OCCc3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23N5O/c19-18-22-15-6-9-20-8-5-14(15)17(23-18)21-11-16-13-4-2-1-3-12(13)7-10-24-16/h1-4,16,20H,5-11H2,(H3,19,21,22,23)
• InChIKey: MLQJCIHMLGBXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(3,4-dihydro-1H-isochromen-1-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.590767
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0275102
• LogD (pH = 7.4): -0.5181847
• Log P: 1.6607063
• 摩尔折射率: 97.2467 cm^3
• 极化性: 35.659966 Å^3
• 极化表面积: 85.09 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: 3
• Log P: 1.91
• LOG S: -2.2
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3