2-(morpholin-4-yl)-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4,6-diamine

• ChemBase编号: 846556
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(cc(n1)N)NCC1Cc2c(OCC1)cccc2)N1CCOCC1
• Canonical SMILES: Nc1cc(NCC2CCOc3c(C2)cccc3)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c20-17-12-18(23-19(22-17)24-6-9-25-10-7-24)21-13-14-5-8-26-16-4-2-1-3-15(16)11-14/h1-4,12,14H,5-11,13H2,(H3,20,21,22,23)
• InChIKey: MEMPTFLOJZDRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4,6-diamine
• IUPAC传统名: 2-(morpholin-4-yl)-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4,6-diamine
• 别名: 2-morpholin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3317858
• LogD (pH = 7.4): 2.5258272
• Log P: 2.6423037
• 摩尔折射率: 104.8644 cm^3
• 极化性: 37.962093 Å^3
• 极化表面积: 85.53 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.42
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4