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

• ChemBase编号: 722178
• 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(CC1COCC1)CC2)NCc1cscc1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NCc1cscc1)CC1COCC1
• InChI: InChI=1S/C19H26N4OS/c1-14-21-18-3-7-23(11-16-4-8-24-12-16)6-2-17(18)19(22-14)20-10-15-5-9-25-13-15/h5,9,13,16H,2-4,6-8,10-12H2,1H3,(H,20,21,22)
• InChIKey: CIWJOCVKRNXEAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.612017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8946566
• LogD (pH = 7.4): 0.77641505
• Log P: 2.482404
• 摩尔折射率: 104.1956 cm^3
• 极化性: 38.704643 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: 2.48
• LOG S: -2.92
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5