2-methyl-N-(oxolan-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 659610
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1sccc1)CC2)NCC1COCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NCC1COCC1)Cc1cccs1
• InChI: InChI=1S/C19H26N4OS/c1-14-21-18-5-8-23(12-16-3-2-10-25-16)7-4-17(18)19(22-14)20-11-15-6-9-24-13-15/h2-3,10,15H,4-9,11-13H2,1H3,(H,20,21,22)
• InChIKey: RKDLDGJRWPYMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(oxolan-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-(oxolan-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-(tetrahydrofuran-3-ylmethyl)-7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49603757
• LogD (pH = 7.4): 1.3066766
• Log P: 2.6560006
• 摩尔折射率: 103.9797 cm^3
• 极化性: 38.70738 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.72
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5