N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 504171
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(n1)N(Cc1noc2c1CCCC2)C)C
• InChI: InChI=1S/C19H28N6O/c1-24(2)19-21-15-9-11-20-10-8-14(15)18(22-19)25(3)12-16-13-6-4-5-7-17(13)26-23-16/h20H,4-12H2,1-3H3
• InChIKey: KFQSZEIBXBPZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~,N~2~,N~4~-trimethyl-N~4~-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60287756
• LogD (pH = 7.4): 0.6813578
• Log P: 2.842627
• 摩尔折射率: 105.6199 cm^3
• 极化性: 38.25238 Å^3
• 极化表面积: 70.32 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: 1
• Log P: 3.01
• LOG S: -3.36
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 4