N-(oxolan-2-ylmethyl)-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 676079
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(ncc(CN2CCN(c3ccccc3)CCC2)cn1)NCC1OCCC1
• Canonical SMILES: c1ccc(cc1)N1CCCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H29N5O/c1-2-6-19(7-3-1)26-10-5-9-25(11-12-26)17-18-14-22-21(23-15-18)24-16-20-8-4-13-27-20/h1-3,6-7,14-15,20H,4-5,8-13,16-17H2,(H,22,23,24)
• InChIKey: VYVXZVREBHRWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]pyrimidin-2-amine
• 别名: 5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14353727
• LogD (pH = 7.4): 1.6244493
• Log P: 2.359485
• 摩尔折射率: 111.0735 cm^3
• 极化性: 41.42944 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.23
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6